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/VH_3-2c0441bc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_3-2c0441bc/inputs/seq.fa: 2 curr_seq: _AGGGGAAGGAAAAAAGGAAAC_ curr_seq: _GUUUCCUUUUUUCCUUCCCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGGGGAAGGAAAAAAGGAAAC chainId: B, chainSeq: GUUUCCUUUUUUCCUUCCCCU 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/VH_3-2c0441bc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_3-2c0441bc/inputs/seq.fa: 2 curr_seq: _AGGGGAAGGAAAAAAGGAAAC_ curr_seq: _GUUUCCUUUUUUCCUUCCCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGGGGAAGGAAAAAAGGAAAC chainId: B, chainSeq: GUUUCCUUUUUUCCUUCCCCU 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/VH_3-2c0441bc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_3-2c0441bc/inputs/seq.fa: 2 curr_seq: _AGGGGAAGGAAAAAAGGAAAC_ curr_seq: _GUUUCCUUUUUUCCUUCCCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGGGGAAGGAAAAAAGGAAAC chainId: B, chainSeq: GUUUCCUUUUUUCCUUCCCCU 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/VH_3-2c0441bc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_3-2c0441bc/inputs/seq.fa: 2 curr_seq: _AGGGGAAGGAAAAAAGGAAAC_ curr_seq: _GUUUCCUUUUUUCCUUCCCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGGGGAAGGAAAAAAGGAAAC chainId: B, chainSeq: GUUUCCUUUUUUCCUUCCCCU 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/VH_3-2c0441bc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_3-2c0441bc/inputs/seq.fa: 2 curr_seq: _AGGGGAAGGAAAAAAGGAAAC_ curr_seq: _GUUUCCUUUUUUCCUUCCCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGGGGAAGGAAAAAAGGAAAC chainId: B, chainSeq: GUUUCCUUUUUUCCUUCCCCU 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/VH_3-2c0441bc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_3-2c0441bc/inputs/seq.fa: 2 curr_seq: _AGGGGAAGGAAAAAAGGAAAC_ curr_seq: _GUUUCCUUUUUUCCUUCCCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGGGGAAGGAAAAAAGGAAAC chainId: B, chainSeq: GUUUCCUUUUUUCCUUCCCCU 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/VH_3-2c0441bc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_3-2c0441bc/inputs/seq.fa: 2 curr_seq: _AGGGGAAGGAAAAAAGGAAAC_ curr_seq: _GUUUCCUUUUUUCCUUCCCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGGGGAAGGAAAAAAGGAAAC chainId: B, chainSeq: GUUUCCUUUUUUCCUUCCCCU 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/VH_3-2c0441bc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_3-2c0441bc/inputs/seq.fa: 2 curr_seq: _AGGGGAAGGAAAAAAGGAAAC_ curr_seq: _GUUUCCUUUUUUCCUUCCCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGGGGAAGGAAAAAAGGAAAC chainId: B, chainSeq: GUUUCCUUUUUUCCUUCCCCU 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/VH_3-2c0441bc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_3-2c0441bc/inputs/seq.fa: 2 curr_seq: _AGGGGAAGGAAAAAAGGAAAC_ curr_seq: _GUUUCCUUUUUUCCUUCCCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGGGGAAGGAAAAAAGGAAAC chainId: B, chainSeq: GUUUCCUUUUUUCCUUCCCCU 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/VH_3-2c0441bc/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_3-2c0441bc/inputs/seq.fa: 2 curr_seq: _AGGGGAAGGAAAAAAGGAAAC_ curr_seq: _GUUUCCUUUUUUCCUUCCCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGGGGAAGGAAAAAAGGAAAC chainId: B, chainSeq: GUUUCCUUUUUUCCUUCCCCU 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: 652.103733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.103733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.419542 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 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: 755.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.581 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 652.103733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.103733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.419542 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 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: 755.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.581 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 652.103733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.103733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.419542 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 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: 755.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 652.103733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.103733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.419542 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 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: 755.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.581 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 652.103733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.103733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.419542 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 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: 755.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 652.103733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.103733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.419542 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 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: 755.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 652.103733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.103733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.419542 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 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: 755.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 652.103733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.103733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.419542 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 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: 755.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.581 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 652.103733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.103733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.419542 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 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: 755.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 652.103733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.103733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.419542 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 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: 755.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -344.061833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.061833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.804392 (E_RNA) where: Base-Base interactions energy: -244.246 where: short stacking energy: -69.112 Base-Backbone interact. energy: -0.004 local terms energy: -106.554260 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 6.743 (S_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: 2 Temperature: 0.950000 Total energy: -341.345837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.345837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.340793 (E_RNA) where: Base-Base interactions energy: -262.762 where: short stacking energy: -77.789 Base-Backbone interact. energy: -0.183 local terms energy: -88.311703 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -10.271 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.915 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -349.398737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.398737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.281419 (E_RNA) where: Base-Base interactions energy: -252.265 where: short stacking energy: -77.905 Base-Backbone interact. energy: -0.139 local terms energy: -102.975724 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -325.701285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.701285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.715103 (E_RNA) where: Base-Base interactions energy: -236.652 where: short stacking energy: -67.122 Base-Backbone interact. energy: -1.375 local terms energy: -96.687829 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 9.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -313.852963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.852963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.223659 (E_RNA) where: Base-Base interactions energy: -233.150 where: short stacking energy: -76.650 Base-Backbone interact. energy: -0.114 local terms energy: -90.260890 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: 8.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -304.628562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.628562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.968943 (E_RNA) where: Base-Base interactions energy: -205.101 where: short stacking energy: -75.072 Base-Backbone interact. energy: -0.210 local terms energy: -114.396961 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 14.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -298.436892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.436892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.871965 (E_RNA) where: Base-Base interactions energy: -207.541 where: short stacking energy: -77.772 Base-Backbone interact. energy: -0.499 local terms energy: -106.831223 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 16.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -355.630515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.630515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.261227 (E_RNA) where: Base-Base interactions energy: -271.777 where: short stacking energy: -82.947 Base-Backbone interact. energy: -0.107 local terms energy: -94.309911 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 9.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -286.283879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.283879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.795744 (E_RNA) where: Base-Base interactions energy: -213.290 where: short stacking energy: -68.384 Base-Backbone interact. energy: -0.186 local terms energy: -93.914940 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 17.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -325.619259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.619259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.066231 (E_RNA) where: Base-Base interactions energy: -246.854 where: short stacking energy: -88.864 Base-Backbone interact. energy: -1.338 local terms energy: -95.169604 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 17.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -370.721181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.721181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.115722 (E_RNA) where: Base-Base interactions energy: -265.404 where: short stacking energy: -72.753 Base-Backbone interact. energy: -0.020 local terms energy: -111.691752 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 6.395 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -390.764910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.764910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.235764 (E_RNA) where: Base-Base interactions energy: -286.566 where: short stacking energy: -86.260 Base-Backbone interact. energy: -0.105 local terms energy: -107.564191 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 3.471 (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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -367.954848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.954848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.763925 (E_RNA) where: Base-Base interactions energy: -262.072 where: short stacking energy: -90.515 Base-Backbone interact. energy: -0.297 local terms energy: -113.395177 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 7.809 (S_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: 3 Temperature: 1.050000 Total energy: -368.559142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.559142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.120360 (E_RNA) where: Base-Base interactions energy: -264.703 where: short stacking energy: -77.761 Base-Backbone interact. energy: -0.151 local terms energy: -109.266015 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 5.561 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -361.035212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.035212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.319107 (E_RNA) where: Base-Base interactions energy: -276.141 where: short stacking energy: -87.049 Base-Backbone interact. energy: -0.579 local terms energy: -93.525813 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -3.968 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -347.430815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.430815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.902948 (E_RNA) where: Base-Base interactions energy: -248.130 where: short stacking energy: -86.028 Base-Backbone interact. energy: -0.979 local terms energy: -112.980959 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 12.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -324.626236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.626236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.981240 (E_RNA) where: Base-Base interactions energy: -240.216 where: short stacking energy: -79.521 Base-Backbone interact. energy: -0.763 local terms energy: -91.001739 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 7.355 (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: 3 Temperature: 1.250000 Total energy: -353.953412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.953412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.644919 (E_RNA) where: Base-Base interactions energy: -258.283 where: short stacking energy: -96.178 Base-Backbone interact. energy: -0.179 local terms energy: -105.447859 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 9.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -388.631325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.631325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.655795 (E_RNA) where: Base-Base interactions energy: -296.649 where: short stacking energy: -97.718 Base-Backbone interact. energy: -1.018 local terms energy: -94.256562 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -20.501 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -369.156349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.156349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.160077 (E_RNA) where: Base-Base interactions energy: -277.273 where: short stacking energy: -88.609 Base-Backbone interact. energy: -0.210 local terms energy: -99.677371 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -402.247068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.247068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.118305 (E_RNA) where: Base-Base interactions energy: -299.090 where: short stacking energy: -93.718 Base-Backbone interact. energy: -0.199 local terms energy: -117.829091 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 14.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -363.373854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.373854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.647812 (E_RNA) where: Base-Base interactions energy: -261.956 where: short stacking energy: -93.091 Base-Backbone interact. energy: -0.081 local terms energy: -113.609939 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 12.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -406.474386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.474386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.013934 (E_RNA) where: Base-Base interactions energy: -293.786 where: short stacking energy: -103.797 Base-Backbone interact. energy: 1.598 local terms energy: -119.826450 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -30.046 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -369.404451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.404451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.393971 (E_RNA) where: Base-Base interactions energy: -262.438 where: short stacking energy: -93.144 Base-Backbone interact. energy: -1.216 local terms energy: -114.995245 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -398.499844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.499844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.860040 (E_RNA) where: Base-Base interactions energy: -285.245 where: short stacking energy: -106.527 Base-Backbone interact. energy: 2.739 local terms energy: -127.261848 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 10.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -444.095608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.095608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.878412 (E_RNA) where: Base-Base interactions energy: -343.555 where: short stacking energy: -115.177 Base-Backbone interact. energy: 0.329 local terms energy: -107.798185 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -434.107523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.107523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.403557 (E_RNA) where: Base-Base interactions energy: -328.809 where: short stacking energy: -112.497 Base-Backbone interact. energy: -0.289 local terms energy: -109.304971 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -336.255804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.255804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.000956 (E_RNA) where: Base-Base interactions energy: -257.845 where: short stacking energy: -90.603 Base-Backbone interact. energy: -1.661 local terms energy: -88.495772 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -2.368 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 11.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -438.782145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.782145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.772517 (E_RNA) where: Base-Base interactions energy: -324.620 where: short stacking energy: -116.250 Base-Backbone interact. energy: -0.400 local terms energy: -118.753049 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 4.990 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -400.451024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.451024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.010424 (E_RNA) where: Base-Base interactions energy: -300.507 where: short stacking energy: -102.675 Base-Backbone interact. energy: -0.245 local terms energy: -108.258049 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -412.757140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.757140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.468283 (E_RNA) where: Base-Base interactions energy: -300.228 where: short stacking energy: -100.027 Base-Backbone interact. energy: -0.300 local terms energy: -118.940407 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -425.753730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.753730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.363955 (E_RNA) where: Base-Base interactions energy: -313.459 where: short stacking energy: -108.190 Base-Backbone interact. energy: -0.012 local terms energy: -122.649615 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.756 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -376.524926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.524926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.455211 (E_RNA) where: Base-Base interactions energy: -278.783 where: short stacking energy: -85.361 Base-Backbone interact. energy: 0.629 local terms energy: -106.301065 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 7.930 (S_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: 5 Temperature: 1.050000 Total energy: -433.409056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.409056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.695924 (E_RNA) where: Base-Base interactions energy: -312.541 where: short stacking energy: -109.882 Base-Backbone interact. energy: -0.585 local terms energy: -127.748617 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 7.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -370.579474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.579474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.003498 (E_RNA) where: Base-Base interactions energy: -268.832 where: short stacking energy: -97.385 Base-Backbone interact. energy: 0.174 local terms energy: -117.345066 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 15.424 (S_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: 5 Temperature: 1.150000 Total energy: -465.925967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.925967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.786405 (E_RNA) where: Base-Base interactions energy: -355.676 where: short stacking energy: -136.031 Base-Backbone interact. energy: -0.400 local terms energy: -115.212306 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -430.583376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.583376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.055013 (E_RNA) where: Base-Base interactions energy: -336.067 where: short stacking energy: -120.587 Base-Backbone interact. energy: -0.418 local terms energy: -100.051622 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -466.358702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.358702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.579437 (E_RNA) where: Base-Base interactions energy: -359.853 where: short stacking energy: -133.420 Base-Backbone interact. energy: -0.145 local terms energy: -110.581223 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -331.801491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.801491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.434065 (E_RNA) where: Base-Base interactions energy: -242.495 where: short stacking energy: -92.936 Base-Backbone interact. energy: -0.192 local terms energy: -107.116124 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 13.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -387.017325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.017325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.539567 (E_RNA) where: Base-Base interactions energy: -285.309 where: short stacking energy: -97.748 Base-Backbone interact. energy: -0.123 local terms energy: -111.107031 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -439.130181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.130181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.532357 (E_RNA) where: Base-Base interactions energy: -327.989 where: short stacking energy: -107.913 Base-Backbone interact. energy: -0.066 local terms energy: -123.477186 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 12.402 (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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -412.438436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.438436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.783825 (E_RNA) where: Base-Base interactions energy: -300.954 where: short stacking energy: -87.507 Base-Backbone interact. energy: -0.186 local terms energy: -116.643685 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -23.569 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: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -473.950830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.950830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.457306 (E_RNA) where: Base-Base interactions energy: -361.521 where: short stacking energy: -124.919 Base-Backbone interact. energy: -0.481 local terms energy: -114.455337 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -355.014765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.014765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.955445 (E_RNA) where: Base-Base interactions energy: -261.185 where: short stacking energy: -88.724 Base-Backbone interact. energy: -0.029 local terms energy: -106.741322 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 12.941 (S_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: 6 Temperature: 1.100000 Total energy: -487.359419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.359419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.148549 (E_RNA) where: Base-Base interactions energy: -369.452 where: short stacking energy: -133.657 Base-Backbone interact. energy: -0.361 local terms energy: -122.336005 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -366.273058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.273058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.134195 (E_RNA) where: Base-Base interactions energy: -284.352 where: short stacking energy: -87.059 Base-Backbone interact. energy: -1.716 local terms energy: -88.066624 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -472.854052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.854052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.656308 (E_RNA) where: Base-Base interactions energy: -345.236 where: short stacking energy: -132.708 Base-Backbone interact. energy: -0.542 local terms energy: -133.878386 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -422.780904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.780904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.571558 (E_RNA) where: Base-Base interactions energy: -319.794 where: short stacking energy: -115.682 Base-Backbone interact. energy: -0.071 local terms energy: -111.705856 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 8.791 (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: 6 Temperature: 1.300000 Total energy: -384.054217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.054217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.054632 (E_RNA) where: Base-Base interactions energy: -291.036 where: short stacking energy: -110.327 Base-Backbone interact. energy: -0.370 local terms energy: -103.812868 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 10.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -320.729973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.729973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.004254 (E_RNA) where: Base-Base interactions energy: -233.616 where: short stacking energy: -77.949 Base-Backbone interact. energy: -0.911 local terms energy: -98.640458 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 11.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -457.302772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.302772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.092761 (E_RNA) where: Base-Base interactions energy: -326.765 where: short stacking energy: -105.483 Base-Backbone interact. energy: 1.101 local terms energy: -137.428554 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -520.362219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.362219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.621359 (E_RNA) where: Base-Base interactions energy: -397.664 where: short stacking energy: -139.526 Base-Backbone interact. energy: -0.261 local terms energy: -123.695930 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 1.259 (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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -409.821057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.821057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.996914 (E_RNA) where: Base-Base interactions energy: -292.854 where: short stacking energy: -101.157 Base-Backbone interact. energy: 0.071 local terms energy: -122.321996 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -501.734742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.734742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.734515 (E_RNA) where: Base-Base interactions energy: -383.278 where: short stacking energy: -126.656 Base-Backbone interact. energy: -0.072 local terms energy: -123.894556 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -337.941349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.941349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.029956 (E_RNA) where: Base-Base interactions energy: -248.651 where: short stacking energy: -58.890 Base-Backbone interact. energy: 0.682 local terms energy: -101.060816 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 11.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -483.047587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.047587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.758101 (E_RNA) where: Base-Base interactions energy: -344.113 where: short stacking energy: -132.927 Base-Backbone interact. energy: -0.871 local terms energy: -143.774755 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -340.034960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.034960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.721826 (E_RNA) where: Base-Base interactions energy: -267.326 where: short stacking energy: -87.525 Base-Backbone interact. energy: 0.290 local terms energy: -82.685914 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -3.484 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 9.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -401.752943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.752943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.926379 (E_RNA) where: Base-Base interactions energy: -295.270 where: short stacking energy: -109.235 Base-Backbone interact. energy: -0.139 local terms energy: -112.517493 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -414.837528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.837528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.128149 (E_RNA) where: Base-Base interactions energy: -310.684 where: short stacking energy: -106.166 Base-Backbone interact. energy: 1.824 local terms energy: -114.267711 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 8.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -315.789824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.789824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.767184 (E_RNA) where: Base-Base interactions energy: -244.392 where: short stacking energy: -91.873 Base-Backbone interact. energy: -1.087 local terms energy: -87.287742 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -9.671 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 16.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -533.233155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.233155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.985733 (E_RNA) where: Base-Base interactions energy: -401.796 where: short stacking energy: -146.831 Base-Backbone interact. energy: -0.243 local terms energy: -131.946506 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -38.948 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: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -444.156227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.156227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.632257 (E_RNA) where: Base-Base interactions energy: -312.246 where: short stacking energy: -116.011 Base-Backbone interact. energy: -0.655 local terms energy: -140.731104 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 9.476 (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: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -516.028643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.028643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.138052 (E_RNA) where: Base-Base interactions energy: -398.442 where: short stacking energy: -132.664 Base-Backbone interact. energy: -0.412 local terms energy: -120.284530 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -393.785450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.785450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.939456 (E_RNA) where: Base-Base interactions energy: -297.432 where: short stacking energy: -93.091 Base-Backbone interact. energy: -0.427 local terms energy: -107.079718 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 11.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -504.060326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.060326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.082434 (E_RNA) where: Base-Base interactions energy: -381.205 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.113 local terms energy: -127.764558 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -344.544785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.544785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.053747 (E_RNA) where: Base-Base interactions energy: -261.134 where: short stacking energy: -88.099 Base-Backbone interact. energy: -0.106 local terms energy: -96.814381 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 13.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -423.791515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.791515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.633870 (E_RNA) where: Base-Base interactions energy: -319.491 where: short stacking energy: -115.483 Base-Backbone interact. energy: -1.500 local terms energy: -114.642108 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 11.842 (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: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -353.217221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.217221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.269859 (E_RNA) where: Base-Base interactions energy: -270.137 where: short stacking energy: -91.074 Base-Backbone interact. energy: -0.624 local terms energy: -89.508537 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -3.509 tors. eta vs tors. theta energy: -25.072 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -400.208885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.208885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.658779 (E_RNA) where: Base-Base interactions energy: -295.850 where: short stacking energy: -107.062 Base-Backbone interact. energy: 0.148 local terms energy: -111.957250 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -345.925492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.925492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.866978 (E_RNA) where: Base-Base interactions energy: -252.899 where: short stacking energy: -84.032 Base-Backbone interact. energy: -0.525 local terms energy: -101.442805 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -532.871977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.871977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.185163 (E_RNA) where: Base-Base interactions energy: -394.777 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.295 local terms energy: -140.407439 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -526.344039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.344039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.692910 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -143.945 Base-Backbone interact. energy: -0.603 local terms energy: -129.195825 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -437.146183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.146183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.241630 (E_RNA) where: Base-Base interactions energy: -317.413 where: short stacking energy: -100.761 Base-Backbone interact. energy: 0.432 local terms energy: -123.260830 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -515.132340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.132340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.232870 (E_RNA) where: Base-Base interactions energy: -376.196 where: short stacking energy: -138.998 Base-Backbone interact. energy: -1.797 local terms energy: -141.239819 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -392.280050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.280050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.576155 (E_RNA) where: Base-Base interactions energy: -294.947 where: short stacking energy: -109.805 Base-Backbone interact. energy: -0.197 local terms energy: -110.431970 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 13.296 (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: 9 Temperature: 1.150000 Total energy: -421.683400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.683400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.307330 (E_RNA) where: Base-Base interactions energy: -322.164 where: short stacking energy: -111.156 Base-Backbone interact. energy: 1.452 local terms energy: -111.594612 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 10.624 (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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -349.736593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.736593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.888660 (E_RNA) where: Base-Base interactions energy: -249.788 where: short stacking energy: -88.679 Base-Backbone interact. energy: -0.185 local terms energy: -112.915569 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 13.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -437.772005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.772005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.830871 (E_RNA) where: Base-Base interactions energy: -336.071 where: short stacking energy: -119.465 Base-Backbone interact. energy: 0.429 local terms energy: -105.189559 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 3.059 (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: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -327.134580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.134580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.728818 (E_RNA) where: Base-Base interactions energy: -248.767 where: short stacking energy: -85.602 Base-Backbone interact. energy: -0.505 local terms energy: -92.004256 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 13.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -318.787523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.787523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.281368 (E_RNA) where: Base-Base interactions energy: -232.508 where: short stacking energy: -79.278 Base-Backbone interact. energy: 0.202 local terms energy: -95.166137 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -9.275 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -535.845967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.845967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.961356 (E_RNA) where: Base-Base interactions energy: -399.518 where: short stacking energy: -141.056 Base-Backbone interact. energy: 0.146 local terms energy: -137.588770 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -37.504 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: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -520.512721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.512721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.167198 (E_RNA) where: Base-Base interactions energy: -381.010 where: short stacking energy: -134.041 Base-Backbone interact. energy: -0.758 local terms energy: -140.400104 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -37.413 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: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -514.304889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.304889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.258498 (E_RNA) where: Base-Base interactions energy: -388.192 where: short stacking energy: -141.331 Base-Backbone interact. energy: -0.342 local terms energy: -127.724938 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -420.214538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.214538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.153694 (E_RNA) where: Base-Base interactions energy: -304.511 where: short stacking energy: -105.031 Base-Backbone interact. energy: 1.808 local terms energy: -126.450519 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 8.939 (S_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: -461.108340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.108340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.899424 (E_RNA) where: Base-Base interactions energy: -335.340 where: short stacking energy: -121.151 Base-Backbone interact. energy: -0.040 local terms energy: -134.519226 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 8.791 (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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -393.007744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.007744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.879191 (E_RNA) where: Base-Base interactions energy: -280.625 where: short stacking energy: -98.722 Base-Backbone interact. energy: -0.189 local terms energy: -130.064886 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 17.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -458.759382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.759382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.222141 (E_RNA) where: Base-Base interactions energy: -337.086 where: short stacking energy: -120.568 Base-Backbone interact. energy: 2.852 local terms energy: -127.988420 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -349.187236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.187236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.170953 (E_RNA) where: Base-Base interactions energy: -262.105 where: short stacking energy: -89.886 Base-Backbone interact. energy: 0.266 local terms energy: -109.332104 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 21.984 (S_DIST_RNA) chem. 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: -360.113236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.113236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.566805 (E_RNA) where: Base-Base interactions energy: -272.921 where: short stacking energy: -92.554 Base-Backbone interact. energy: 1.772 local terms energy: -101.417692 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 12.454 (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: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -348.766404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.766404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.749365 (E_RNA) where: Base-Base interactions energy: -258.615 where: short stacking energy: -91.477 Base-Backbone interact. energy: -0.824 local terms energy: -102.347226 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 12.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -541.730853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.730853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.470752 (E_RNA) where: Base-Base interactions energy: -400.935 where: short stacking energy: -143.224 Base-Backbone interact. energy: -0.397 local terms energy: -141.138859 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -35.802 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: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -527.808268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.808268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.774487 (E_RNA) where: Base-Base interactions energy: -399.413 where: short stacking energy: -141.228 Base-Backbone interact. energy: -0.326 local terms energy: -129.035252 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -517.409689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.409689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.346411 (E_RNA) where: Base-Base interactions energy: -389.841 where: short stacking energy: -140.389 Base-Backbone interact. energy: 0.456 local terms energy: -132.961220 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -38.849 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: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -468.269997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.269997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.810231 (E_RNA) where: Base-Base interactions energy: -350.105 where: short stacking energy: -124.279 Base-Backbone interact. energy: -1.384 local terms energy: -125.321924 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 8.540 (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: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -438.553027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.553027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.609223 (E_RNA) where: Base-Base interactions energy: -330.592 where: short stacking energy: -109.556 Base-Backbone interact. energy: 2.206 local terms energy: -116.223314 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -469.511144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.511144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.805440 (E_RNA) where: Base-Base interactions energy: -366.410 where: short stacking energy: -133.333 Base-Backbone interact. energy: 2.128 local terms energy: -106.522744 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -380.429217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.429217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.820907 (E_RNA) where: Base-Base interactions energy: -276.886 where: short stacking energy: -104.946 Base-Backbone interact. energy: -0.746 local terms energy: -119.188300 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 16.392 (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: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -384.302891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.302891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.037636 (E_RNA) where: Base-Base interactions energy: -281.796 where: short stacking energy: -94.013 Base-Backbone interact. energy: -1.096 local terms energy: -109.268853 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -27.397 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -302.519492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.519492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.833506 (E_RNA) where: Base-Base interactions energy: -203.462 where: short stacking energy: -77.109 Base-Backbone interact. energy: -0.600 local terms energy: -114.771393 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 16.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -367.314280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.314280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.164574 (E_RNA) where: Base-Base interactions energy: -271.835 where: short stacking energy: -100.499 Base-Backbone interact. energy: -1.079 local terms energy: -114.369018 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 16.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -527.804217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.804217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.834815 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -139.104 Base-Backbone interact. energy: -0.395 local terms energy: -146.539817 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -539.710575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.710575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.578155 (E_RNA) where: Base-Base interactions energy: -396.707 where: short stacking energy: -143.276 Base-Backbone interact. energy: -0.189 local terms energy: -143.681289 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -39.626 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: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -518.244201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.244201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.140465 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -137.985 Base-Backbone interact. energy: -0.273 local terms energy: -133.685738 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -470.935964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.935964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.039517 (E_RNA) where: Base-Base interactions energy: -358.578 where: short stacking energy: -118.519 Base-Backbone interact. energy: -0.179 local terms energy: -120.283068 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 8.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -480.084098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.084098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.670056 (E_RNA) where: Base-Base interactions energy: -353.319 where: short stacking energy: -132.505 Base-Backbone interact. energy: 2.780 local terms energy: -131.130833 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -459.731343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.731343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.506342 (E_RNA) where: Base-Base interactions energy: -339.759 where: short stacking energy: -105.188 Base-Backbone interact. energy: 1.388 local terms energy: -124.135539 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -408.707936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.707936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.213352 (E_RNA) where: Base-Base interactions energy: -300.192 where: short stacking energy: -115.896 Base-Backbone interact. energy: -0.556 local terms energy: -117.464759 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 9.505 (S_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: 12 Temperature: 1.250000 Total energy: -381.041712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.041712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.681683 (E_RNA) where: Base-Base interactions energy: -278.450 where: short stacking energy: -98.824 Base-Backbone interact. energy: -0.731 local terms energy: -111.500468 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 9.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -393.005896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.005896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.434667 (E_RNA) where: Base-Base interactions energy: -288.460 where: short stacking energy: -104.889 Base-Backbone interact. energy: -1.111 local terms energy: -112.904754 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -369.704379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.704379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.469132 (E_RNA) where: Base-Base interactions energy: -284.691 where: short stacking energy: -89.436 Base-Backbone interact. energy: 3.023 local terms energy: -97.801673 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 9.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -544.753050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.753050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.290310 (E_RNA) where: Base-Base interactions energy: -406.132 where: short stacking energy: -144.297 Base-Backbone interact. energy: -0.358 local terms energy: -139.801005 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -39.217 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: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -539.257563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.257563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.075372 (E_RNA) where: Base-Base interactions energy: -399.202 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.220 local terms energy: -143.653386 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -513.944976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.944976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.310328 (E_RNA) where: Base-Base interactions energy: -381.023 where: short stacking energy: -141.440 Base-Backbone interact. energy: -0.323 local terms energy: -137.963646 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -478.406006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.406006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.701705 (E_RNA) where: Base-Base interactions energy: -352.991 where: short stacking energy: -123.908 Base-Backbone interact. energy: -0.089 local terms energy: -126.621088 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -34.217 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: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -462.365247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.365247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.040626 (E_RNA) where: Base-Base interactions energy: -346.076 where: short stacking energy: -119.699 Base-Backbone interact. energy: -0.164 local terms energy: -129.800854 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 13.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -463.327143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.327143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.788298 (E_RNA) where: Base-Base interactions energy: -346.332 where: short stacking energy: -115.298 Base-Backbone interact. energy: -0.003 local terms energy: -120.642073 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -424.045285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.045285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.426703 (E_RNA) where: Base-Base interactions energy: -317.309 where: short stacking energy: -105.602 Base-Backbone interact. energy: -0.356 local terms energy: -115.761519 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 9.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -398.878492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.878492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.410533 (E_RNA) where: Base-Base interactions energy: -303.795 where: short stacking energy: -100.243 Base-Backbone interact. energy: 0.184 local terms energy: -101.798790 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -359.020674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.020674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.737375 (E_RNA) where: Base-Base interactions energy: -258.805 where: short stacking energy: -95.523 Base-Backbone interact. energy: 6.730 local terms energy: -117.662180 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 10.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -425.357869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.357869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.244875 (E_RNA) where: Base-Base interactions energy: -328.674 where: short stacking energy: -112.401 Base-Backbone interact. energy: -0.198 local terms energy: -102.372735 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -538.186389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.186389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.246812 (E_RNA) where: Base-Base interactions energy: -390.100 where: short stacking energy: -140.218 Base-Backbone interact. energy: -0.257 local terms energy: -148.889423 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -548.581642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.581642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.754097 (E_RNA) where: Base-Base interactions energy: -406.389 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.151 local terms energy: -143.213266 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -43.275 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: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -522.279547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.279547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.023789 (E_RNA) where: Base-Base interactions energy: -400.026 where: short stacking energy: -139.644 Base-Backbone interact. energy: -0.272 local terms energy: -125.725140 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -491.556849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.556849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.924977 (E_RNA) where: Base-Base interactions energy: -360.699 where: short stacking energy: -131.404 Base-Backbone interact. energy: 0.428 local terms energy: -134.654186 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -32.577 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: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -464.278698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.278698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.428900 (E_RNA) where: Base-Base interactions energy: -344.861 where: short stacking energy: -121.469 Base-Backbone interact. energy: -1.029 local terms energy: -126.538636 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 8.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -470.953560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.953560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.535970 (E_RNA) where: Base-Base interactions energy: -353.599 where: short stacking energy: -126.059 Base-Backbone interact. energy: -0.034 local terms energy: -122.903003 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -426.693487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.693487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.177427 (E_RNA) where: Base-Base interactions energy: -315.387 where: short stacking energy: -116.731 Base-Backbone interact. energy: -0.015 local terms energy: -118.774836 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -394.161388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.161388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.075669 (E_RNA) where: Base-Base interactions energy: -287.310 where: short stacking energy: -101.360 Base-Backbone interact. energy: 1.300 local terms energy: -118.065327 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 9.914 (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: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -446.549788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.549788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.124095 (E_RNA) where: Base-Base interactions energy: -334.680 where: short stacking energy: -117.144 Base-Backbone interact. energy: -0.107 local terms energy: -118.337257 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -372.921746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.921746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.383821 (E_RNA) where: Base-Base interactions energy: -294.770 where: short stacking energy: -106.037 Base-Backbone interact. energy: -2.285 local terms energy: -88.329348 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 12.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -552.219589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.219589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.970722 (E_RNA) where: Base-Base interactions energy: -406.891 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.218 local terms energy: -145.860997 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -38.626 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: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -544.122099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.122099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.741938 (E_RNA) where: Base-Base interactions energy: -398.264 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.102 local terms energy: -148.376050 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -530.003445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.003445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.262406 (E_RNA) where: Base-Base interactions energy: -395.540 where: short stacking energy: -144.503 Base-Backbone interact. energy: -0.202 local terms energy: -138.520764 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 4.259 (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: 15 Temperature: 1.050000 Total energy: -499.594580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.594580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.308445 (E_RNA) where: Base-Base interactions energy: -370.453 where: short stacking energy: -135.505 Base-Backbone interact. energy: -1.506 local terms energy: -131.349505 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -453.703556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.703556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.056815 (E_RNA) where: Base-Base interactions energy: -352.148 where: short stacking energy: -133.012 Base-Backbone interact. energy: -0.344 local terms energy: -112.564816 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 11.353 (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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -485.838966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.838966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.065876 (E_RNA) where: Base-Base interactions energy: -357.489 where: short stacking energy: -129.855 Base-Backbone interact. energy: -0.147 local terms energy: -133.429950 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 5.227 (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: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -433.411824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.411824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.342723 (E_RNA) where: Base-Base interactions energy: -326.666 where: short stacking energy: -106.616 Base-Backbone interact. energy: 0.226 local terms energy: -112.902335 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -468.467320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.467320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.476287 (E_RNA) where: Base-Base interactions energy: -355.805 where: short stacking energy: -127.446 Base-Backbone interact. energy: 5.093 local terms energy: -123.763964 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -409.898388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.898388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.266256 (E_RNA) where: Base-Base interactions energy: -304.967 where: short stacking energy: -109.674 Base-Backbone interact. energy: -0.122 local terms energy: -113.176827 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -374.750413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.750413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.836436 (E_RNA) where: Base-Base interactions energy: -279.193 where: short stacking energy: -101.017 Base-Backbone interact. energy: -1.136 local terms energy: -99.507065 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 5.086 (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: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -546.946507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.946507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.319186 (E_RNA) where: Base-Base interactions energy: -401.557 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.292 local terms energy: -146.470777 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -529.357282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.357282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.328637 (E_RNA) where: Base-Base interactions energy: -389.982 where: short stacking energy: -147.413 Base-Backbone interact. energy: -0.125 local terms energy: -141.222014 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 1.971 (S_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: 16 Temperature: 1.000000 Total energy: -516.587111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.587111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.863182 (E_RNA) where: Base-Base interactions energy: -374.973 where: short stacking energy: -135.750 Base-Backbone interact. energy: -1.130 local terms energy: -142.759649 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -525.813066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.813066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.544319 (E_RNA) where: Base-Base interactions energy: -392.748 where: short stacking energy: -143.405 Base-Backbone interact. energy: -0.181 local terms energy: -135.614972 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 2.731 (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: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -500.258489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.258489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.512512 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -144.211 Base-Backbone interact. energy: 0.827 local terms energy: -130.548958 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -450.526485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.526485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.467934 (E_RNA) where: Base-Base interactions energy: -341.564 where: short stacking energy: -127.268 Base-Backbone interact. energy: 2.231 local terms energy: -121.135029 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 9.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -493.630078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.630078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.432280 (E_RNA) where: Base-Base interactions energy: -372.085 where: short stacking energy: -136.700 Base-Backbone interact. energy: 1.061 local terms energy: -126.408845 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -428.529038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.529038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.025011 (E_RNA) where: Base-Base interactions energy: -306.204 where: short stacking energy: -113.857 Base-Backbone interact. energy: 0.858 local terms energy: -126.679188 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -31.949 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: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -408.456413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.456413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.615657 (E_RNA) where: Base-Base interactions energy: -322.580 where: short stacking energy: -119.797 Base-Backbone interact. energy: -0.086 local terms energy: -96.949354 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 11.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -364.399511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.399511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.946219 (E_RNA) where: Base-Base interactions energy: -256.416 where: short stacking energy: -95.177 Base-Backbone interact. energy: 1.770 local terms energy: -120.300195 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 10.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -558.609114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.609114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620962 (E_RNA) where: Base-Base interactions energy: -404.005 where: short stacking energy: -151.036 Base-Backbone interact. energy: 0.004 local terms energy: -156.862380 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -523.375454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.375454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.498278 (E_RNA) where: Base-Base interactions energy: -390.521 where: short stacking energy: -140.721 Base-Backbone interact. energy: -0.465 local terms energy: -137.512358 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -528.748157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.748157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.468434 (E_RNA) where: Base-Base interactions energy: -396.140 where: short stacking energy: -145.777 Base-Backbone interact. energy: -0.189 local terms energy: -133.138695 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -42.485 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: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -516.260563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.260563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.448156 (E_RNA) where: Base-Base interactions energy: -385.232 where: short stacking energy: -150.828 Base-Backbone interact. energy: 0.606 local terms energy: -137.822451 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 6.188 (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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -482.919093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.919093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.665975 (E_RNA) where: Base-Base interactions energy: -353.492 where: short stacking energy: -125.974 Base-Backbone interact. energy: -0.006 local terms energy: -133.269775 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -499.912170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.912170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.926174 (E_RNA) where: Base-Base interactions energy: -372.705 where: short stacking energy: -133.498 Base-Backbone interact. energy: 2.308 local terms energy: -130.528630 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -38.330 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: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -436.116556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.116556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.288656 (E_RNA) where: Base-Base interactions energy: -327.336 where: short stacking energy: -109.829 Base-Backbone interact. energy: -0.678 local terms energy: -116.274766 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 8.172 (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: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -418.134346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.134346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.268336 (E_RNA) where: Base-Base interactions energy: -309.843 where: short stacking energy: -103.456 Base-Backbone interact. energy: -0.332 local terms energy: -114.093541 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -406.609569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.609569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.295820 (E_RNA) where: Base-Base interactions energy: -308.967 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.032 local terms energy: -103.296925 where: bonds (distance) C4'-P energy: -8.796 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -394.886299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.886299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.971250 (E_RNA) where: Base-Base interactions energy: -297.398 where: short stacking energy: -105.366 Base-Backbone interact. energy: 1.065 local terms energy: -110.638580 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 12.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -572.608025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.608025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.316491 (E_RNA) where: Base-Base interactions energy: -419.327 where: short stacking energy: -165.637 Base-Backbone interact. energy: 0.202 local terms energy: -158.536859 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -531.318723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.318723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.872273 (E_RNA) where: Base-Base interactions energy: -390.951 where: short stacking energy: -142.122 Base-Backbone interact. energy: 1.091 local terms energy: -144.012204 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -37.063 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: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -512.896786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.896786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.269202 (E_RNA) where: Base-Base interactions energy: -376.984 where: short stacking energy: -142.562 Base-Backbone interact. energy: -0.795 local terms energy: -142.490621 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -533.189251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.189251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.010614 (E_RNA) where: Base-Base interactions energy: -396.027 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.278 local terms energy: -137.705164 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -42.623 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: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -560.095469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.095469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.351264 (E_RNA) where: Base-Base interactions energy: -410.252 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.000 local terms energy: -150.098934 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -487.264144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.264144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.556825 (E_RNA) where: Base-Base interactions energy: -349.541 where: short stacking energy: -138.305 Base-Backbone interact. energy: -0.049 local terms energy: -143.877522 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -450.929238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.929238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.416784 (E_RNA) where: Base-Base interactions energy: -332.344 where: short stacking energy: -122.390 Base-Backbone interact. energy: -0.314 local terms energy: -129.758643 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 11.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -444.784965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.784965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.512519 (E_RNA) where: Base-Base interactions energy: -337.316 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.897 local terms energy: -117.299091 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 10.728 (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: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -428.117213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.117213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.661902 (E_RNA) where: Base-Base interactions energy: -305.022 where: short stacking energy: -104.793 Base-Backbone interact. energy: -0.494 local terms energy: -131.146030 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 8.545 (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: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -394.120635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.120635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.026554 (E_RNA) where: Base-Base interactions energy: -284.040 where: short stacking energy: -109.457 Base-Backbone interact. energy: 1.118 local terms energy: -119.105172 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -560.103807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.103807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.746043 (E_RNA) where: Base-Base interactions energy: -410.235 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.338 local terms energy: -154.172645 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -542.012971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.012971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.097719 (E_RNA) where: Base-Base interactions energy: -392.909 where: short stacking energy: -138.776 Base-Backbone interact. energy: -0.226 local terms energy: -151.962356 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -521.928755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.928755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.492169 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.070 local terms energy: -137.679545 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 1.563 (S_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: 19 Temperature: 1.050000 Total energy: -575.875179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.875179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.041348 (E_RNA) where: Base-Base interactions energy: -428.982 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.000 local terms energy: -148.590868 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -512.524068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.943287 (E_RNA) where: Base-Base interactions energy: -382.288 where: short stacking energy: -142.793 Base-Backbone interact. energy: -0.157 local terms energy: -132.498226 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -487.832119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.832119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.122568 (E_RNA) where: Base-Base interactions energy: -361.318 where: short stacking energy: -131.819 Base-Backbone interact. energy: 0.393 local terms energy: -128.197574 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -500.047754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.047754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.180366 (E_RNA) where: Base-Base interactions energy: -369.820 where: short stacking energy: -142.735 Base-Backbone interact. energy: -0.298 local terms energy: -133.062278 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 3.133 (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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -419.991680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.991680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.339012 (E_RNA) where: Base-Base interactions energy: -315.986 where: short stacking energy: -114.872 Base-Backbone interact. energy: -0.325 local terms energy: -114.028787 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 10.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -462.266951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.266951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.030549 (E_RNA) where: Base-Base interactions energy: -336.819 where: short stacking energy: -120.226 Base-Backbone interact. energy: -0.011 local terms energy: -133.200538 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -400.756208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.756208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.413916 (E_RNA) where: Base-Base interactions energy: -294.717 where: short stacking energy: -105.929 Base-Backbone interact. energy: -0.211 local terms energy: -112.485515 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -570.996750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.996750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.595427 (E_RNA) where: Base-Base interactions energy: -410.877 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.606 local terms energy: -163.112047 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -526.715478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.715478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.537521 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -140.920 Base-Backbone interact. energy: -0.760 local terms energy: -136.708939 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 3.822 (S_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: 20 Temperature: 1.000000 Total energy: -569.340720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.340720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.111701 (E_RNA) where: Base-Base interactions energy: -417.432 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.158 local terms energy: -152.521330 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -44.193 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: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -512.254579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.254579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.909204 (E_RNA) where: Base-Base interactions energy: -381.682 where: short stacking energy: -138.915 Base-Backbone interact. energy: 0.391 local terms energy: -133.617896 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -498.053870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.053870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.137230 (E_RNA) where: Base-Base interactions energy: -367.521 where: short stacking energy: -139.171 Base-Backbone interact. energy: -0.018 local terms energy: -137.597727 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -511.391489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.391489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.333389 (E_RNA) where: Base-Base interactions energy: -376.164 where: short stacking energy: -139.609 Base-Backbone interact. energy: -0.218 local terms energy: -137.951147 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -38.533 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: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -500.688261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.688261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.642233 (E_RNA) where: Base-Base interactions energy: -370.969 where: short stacking energy: -130.457 Base-Backbone interact. energy: 0.518 local terms energy: -133.190532 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -431.131647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.131647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.960789 (E_RNA) where: Base-Base interactions energy: -333.428 where: short stacking energy: -110.960 Base-Backbone interact. energy: 0.064 local terms energy: -103.596803 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 5.829 (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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -487.976472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.976472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.853395 (E_RNA) where: Base-Base interactions energy: -372.225 where: short stacking energy: -133.110 Base-Backbone interact. energy: -1.108 local terms energy: -115.519825 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -39.189 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: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -395.367879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.367879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.350393 (E_RNA) where: Base-Base interactions energy: -301.556 where: short stacking energy: -104.075 Base-Backbone interact. energy: -0.218 local terms energy: -109.575489 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 15.983 (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: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -569.978553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.978553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.622279 (E_RNA) where: Base-Base interactions energy: -433.361 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.569 local terms energy: -139.387980 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -582.760419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.760419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.135904 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.042 local terms energy: -155.562219 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -512.922913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.922913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.539470 (E_RNA) where: Base-Base interactions energy: -384.861 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.504 local terms energy: -133.174022 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 5.617 (S_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: 21 Temperature: 1.050000 Total energy: -511.629206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.629206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.855819 (E_RNA) where: Base-Base interactions energy: -382.477 where: short stacking energy: -139.089 Base-Backbone interact. energy: 0.397 local terms energy: -133.775952 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -531.305478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.305478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.899308 (E_RNA) where: Base-Base interactions energy: -383.931 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.005 local terms energy: -149.963395 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -518.378959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.378959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.896953 (E_RNA) where: Base-Base interactions energy: -390.299 where: short stacking energy: -137.476 Base-Backbone interact. energy: -0.180 local terms energy: -129.418152 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -502.240086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.240086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.061197 (E_RNA) where: Base-Base interactions energy: -373.512 where: short stacking energy: -139.595 Base-Backbone interact. energy: -0.244 local terms energy: -138.305920 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 9.821 (S_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: 21 Temperature: 1.250000 Total energy: -504.698637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.698637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.226662 (E_RNA) where: Base-Base interactions energy: -374.740 where: short stacking energy: -128.660 Base-Backbone interact. energy: -0.496 local terms energy: -129.990084 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -419.894301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.894301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.412234 (E_RNA) where: Base-Base interactions energy: -306.965 where: short stacking energy: -107.414 Base-Backbone interact. energy: -2.325 local terms energy: -122.122880 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 11.518 (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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -409.038802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.038802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.145561 (E_RNA) where: Base-Base interactions energy: -287.973 where: short stacking energy: -108.048 Base-Backbone interact. energy: -0.448 local terms energy: -130.724300 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 10.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -589.502038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.502038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.607812 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.007 local terms energy: -153.691243 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -47.786 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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -558.760335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.760335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.563881 (E_RNA) where: Base-Base interactions energy: -410.043 where: short stacking energy: -153.425 Base-Backbone interact. energy: -0.334 local terms energy: -149.187740 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -42.439 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: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -518.462182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.462182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.525878 (E_RNA) where: Base-Base interactions energy: -383.202 where: short stacking energy: -142.378 Base-Backbone interact. energy: 0.702 local terms energy: -146.025377 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 10.064 (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: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -518.965192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.965192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.121057 (E_RNA) where: Base-Base interactions energy: -389.955 where: short stacking energy: -140.842 Base-Backbone interact. energy: 0.638 local terms energy: -129.919429 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -526.454384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.454384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.808277 (E_RNA) where: Base-Base interactions energy: -384.692 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.038 local terms energy: -145.807582 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -510.014361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.014361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.709846 (E_RNA) where: Base-Base interactions energy: -372.976 where: short stacking energy: -129.783 Base-Backbone interact. energy: -0.041 local terms energy: -141.692273 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -37.287 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: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -512.053978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.053978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.182747 (E_RNA) where: Base-Base interactions energy: -377.574 where: short stacking energy: -137.703 Base-Backbone interact. energy: -0.205 local terms energy: -136.404176 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -480.716257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.716257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.190366 (E_RNA) where: Base-Base interactions energy: -357.025 where: short stacking energy: -128.994 Base-Backbone interact. energy: -0.167 local terms energy: -130.998834 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -405.108209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.108209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.900738 (E_RNA) where: Base-Base interactions energy: -310.983 where: short stacking energy: -112.140 Base-Backbone interact. energy: 1.680 local terms energy: -108.597874 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 12.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -443.865492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.865492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.641507 (E_RNA) where: Base-Base interactions energy: -344.622 where: short stacking energy: -132.080 Base-Backbone interact. energy: 0.631 local terms energy: -109.651448 where: bonds (distance) C4'-P energy: -8.215 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 9.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -588.879719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.335580 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.041 local terms energy: -159.495056 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -562.748913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.748913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.036064 (E_RNA) where: Base-Base interactions energy: -411.973 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.351 local terms energy: -151.185458 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -524.961690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.961690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.024041 (E_RNA) where: Base-Base interactions energy: -385.266 where: short stacking energy: -141.862 Base-Backbone interact. energy: -0.659 local terms energy: -141.098094 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -541.415803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.415803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.235409 (E_RNA) where: Base-Base interactions energy: -387.624 where: short stacking energy: -150.416 Base-Backbone interact. energy: 0.086 local terms energy: -156.697382 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 2.820 (S_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: 23 Temperature: 1.100000 Total energy: -520.617181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.617181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.198444 (E_RNA) where: Base-Base interactions energy: -382.094 where: short stacking energy: -141.017 Base-Backbone interact. energy: -0.437 local terms energy: -138.667358 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -514.966354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.966354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.665917 (E_RNA) where: Base-Base interactions energy: -367.972 where: short stacking energy: -138.457 Base-Backbone interact. energy: -0.325 local terms energy: -148.368814 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -509.561960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.561960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.050661 (E_RNA) where: Base-Base interactions energy: -387.035 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.270 local terms energy: -126.746020 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -502.082452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.082452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.518134 (E_RNA) where: Base-Base interactions energy: -365.374 where: short stacking energy: -132.641 Base-Backbone interact. energy: -0.404 local terms energy: -142.740068 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -418.121241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.121241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.666944 (E_RNA) where: Base-Base interactions energy: -308.094 where: short stacking energy: -112.702 Base-Backbone interact. energy: -0.544 local terms energy: -120.028817 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 10.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -459.446758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.446758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.293653 (E_RNA) where: Base-Base interactions energy: -355.163 where: short stacking energy: -134.178 Base-Backbone interact. energy: -0.645 local terms energy: -113.485995 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 9.847 (S_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: 24 Temperature: 0.900000 Total energy: -599.293126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.293126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.570416 (E_RNA) where: Base-Base interactions energy: -435.311 where: short stacking energy: -170.428 Base-Backbone interact. energy: -0.005 local terms energy: -164.254888 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -47.714 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: 24 Temperature: 0.950000 Total energy: -563.971711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.971711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.370157 (E_RNA) where: Base-Base interactions energy: -421.438 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.803 local terms energy: -142.129517 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -43.905 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: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -541.933418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.933418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.883177 (E_RNA) where: Base-Base interactions energy: -379.494 where: short stacking energy: -150.293 Base-Backbone interact. energy: 0.418 local terms energy: -164.806418 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -503.978013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.978013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.095465 (E_RNA) where: Base-Base interactions energy: -374.796 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.592 local terms energy: -135.707958 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -536.438037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.438037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.969381 (E_RNA) where: Base-Base interactions energy: -409.609 where: short stacking energy: -150.609 Base-Backbone interact. energy: 1.186 local terms energy: -128.546569 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -42.722 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: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -508.237863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.237863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.941100 (E_RNA) where: Base-Base interactions energy: -363.943 where: short stacking energy: -135.166 Base-Backbone interact. energy: -1.017 local terms energy: -145.980755 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -486.875978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.875978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.940151 (E_RNA) where: Base-Base interactions energy: -368.605 where: short stacking energy: -133.551 Base-Backbone interact. energy: -0.054 local terms energy: -123.280709 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 5.064 (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: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -493.923680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.923680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.760728 (E_RNA) where: Base-Base interactions energy: -378.270 where: short stacking energy: -142.846 Base-Backbone interact. energy: -0.023 local terms energy: -119.468459 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -450.778884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.778884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.587983 (E_RNA) where: Base-Base interactions energy: -346.933 where: short stacking energy: -127.856 Base-Backbone interact. energy: -0.044 local terms energy: -108.610215 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -392.547212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.547212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.383212 (E_RNA) where: Base-Base interactions energy: -299.527 where: short stacking energy: -113.597 Base-Backbone interact. energy: 5.199 local terms energy: -115.055416 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 16.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -593.342956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.342956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.554559 (E_RNA) where: Base-Base interactions energy: -439.400 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.156 local terms energy: -153.998954 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -549.965895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.965895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.812433 (E_RNA) where: Base-Base interactions energy: -388.541 where: short stacking energy: -151.159 Base-Backbone interact. energy: -0.056 local terms energy: -163.214820 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. 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: -557.873947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.873947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.265741 (E_RNA) where: Base-Base interactions energy: -407.082 where: short stacking energy: -151.314 Base-Backbone interact. energy: 0.003 local terms energy: -151.186739 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -555.280084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.280084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.837878 (E_RNA) where: Base-Base interactions energy: -408.897 where: short stacking energy: -155.773 Base-Backbone interact. energy: -1.042 local terms energy: -145.899224 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -499.161399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.161399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.633384 (E_RNA) where: Base-Base interactions energy: -367.508 where: short stacking energy: -141.458 Base-Backbone interact. energy: -1.412 local terms energy: -135.712900 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -508.993964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.993964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.100456 (E_RNA) where: Base-Base interactions energy: -373.614 where: short stacking energy: -134.587 Base-Backbone interact. energy: -0.088 local terms energy: -137.398144 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -493.838428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.838428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.959148 (E_RNA) where: Base-Base interactions energy: -376.632 where: short stacking energy: -135.112 Base-Backbone interact. energy: -0.067 local terms energy: -121.478804 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -492.517740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.517740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.450046 (E_RNA) where: Base-Base interactions energy: -370.937 where: short stacking energy: -137.276 Base-Backbone interact. energy: -0.255 local terms energy: -125.258312 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -476.454966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.454966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.770497 (E_RNA) where: Base-Base interactions energy: -350.105 where: short stacking energy: -127.107 Base-Backbone interact. energy: 0.946 local terms energy: -134.612423 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 7.316 (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: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -431.171181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.171181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.282991 (E_RNA) where: Base-Base interactions energy: -321.814 where: short stacking energy: -113.271 Base-Backbone interact. energy: 0.190 local terms energy: -115.658510 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -598.902852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.902852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.469414 (E_RNA) where: Base-Base interactions energy: -437.697 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.293 local terms energy: -161.479788 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -550.753065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.753065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.802760 (E_RNA) where: Base-Base interactions energy: -402.445 where: short stacking energy: -155.751 Base-Backbone interact. energy: 0.024 local terms energy: -150.381230 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -552.483210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.483210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.612499 (E_RNA) where: Base-Base interactions energy: -402.103 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.530 local terms energy: -149.979012 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -564.402791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.402791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.718047 (E_RNA) where: Base-Base interactions energy: -415.556 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.867 local terms energy: -148.294301 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -44.510 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: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -520.684348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.684348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.958993 (E_RNA) where: Base-Base interactions energy: -384.480 where: short stacking energy: -145.345 Base-Backbone interact. energy: -0.074 local terms energy: -137.405206 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -37.948 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: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -498.501174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.501174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.829786 (E_RNA) where: Base-Base interactions energy: -365.017 where: short stacking energy: -144.628 Base-Backbone interact. energy: -1.435 local terms energy: -138.377408 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -495.798268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.798268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.604673 (E_RNA) where: Base-Base interactions energy: -369.615 where: short stacking energy: -132.413 Base-Backbone interact. energy: -0.133 local terms energy: -130.857533 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -483.029416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.029416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.408256 (E_RNA) where: Base-Base interactions energy: -359.916 where: short stacking energy: -138.365 Base-Backbone interact. energy: -0.559 local terms energy: -128.933910 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -488.173387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.173387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.898637 (E_RNA) where: Base-Base interactions energy: -367.275 where: short stacking energy: -138.235 Base-Backbone interact. energy: -0.378 local terms energy: -131.246021 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 10.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -441.539515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.539515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.158808 (E_RNA) where: Base-Base interactions energy: -322.970 where: short stacking energy: -120.660 Base-Backbone interact. energy: -0.517 local terms energy: -124.672262 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -602.970213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.970213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.001834 (E_RNA) where: Base-Base interactions energy: -445.363 where: short stacking energy: -173.789 Base-Backbone interact. energy: -0.002 local terms energy: -157.636489 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -49.655 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: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -558.551709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.551709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.505353 (E_RNA) where: Base-Base interactions energy: -405.731 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.001 local terms energy: -154.773380 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -570.083561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.083561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.264534 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -152.998 Base-Backbone interact. energy: -1.189 local terms energy: -142.502381 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -43.695 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: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -564.655766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.655766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.194698 (E_RNA) where: Base-Base interactions energy: -420.528 where: short stacking energy: -156.607 Base-Backbone interact. energy: -1.191 local terms energy: -143.475409 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -523.789701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.789701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.527069 (E_RNA) where: Base-Base interactions energy: -389.245 where: short stacking energy: -144.623 Base-Backbone interact. energy: 0.991 local terms energy: -138.272531 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 2.737 (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: 27 Temperature: 1.150000 Total energy: -506.380938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.380938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.881101 (E_RNA) where: Base-Base interactions energy: -391.669 where: short stacking energy: -142.763 Base-Backbone interact. energy: -0.281 local terms energy: -118.931360 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -487.454179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.454179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.603142 (E_RNA) where: Base-Base interactions energy: -356.737 where: short stacking energy: -129.273 Base-Backbone interact. energy: -0.497 local terms energy: -138.369260 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -505.310269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.310269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.834574 (E_RNA) where: Base-Base interactions energy: -380.766 where: short stacking energy: -138.244 Base-Backbone interact. energy: -0.385 local terms energy: -134.683973 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 10.524 (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: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -462.142822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.142822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.234449 (E_RNA) where: Base-Base interactions energy: -350.050 where: short stacking energy: -127.428 Base-Backbone interact. energy: -0.113 local terms energy: -114.567305 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -420.026649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.026649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.515381 (E_RNA) where: Base-Base interactions energy: -316.224 where: short stacking energy: -113.131 Base-Backbone interact. energy: -0.119 local terms energy: -113.172613 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -596.766709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.766709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.235281 (E_RNA) where: Base-Base interactions energy: -438.118 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.001 local terms energy: -159.116778 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.530 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -563.262324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.262324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.993414 (E_RNA) where: Base-Base interactions energy: -401.707 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.729 local terms energy: -163.597402 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -567.623730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.623730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.890868 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.922 local terms energy: -147.745226 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -558.708260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.708260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151578 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.482 local terms energy: -146.591323 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -42.188 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: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -509.330283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.330283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.555126 (E_RNA) where: Base-Base interactions energy: -391.081 where: short stacking energy: -141.213 Base-Backbone interact. energy: -1.928 local terms energy: -121.546139 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -497.218912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.218912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.402295 (E_RNA) where: Base-Base interactions energy: -362.442 where: short stacking energy: -127.165 Base-Backbone interact. energy: 0.940 local terms energy: -136.119019 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -486.802684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.802684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.838059 (E_RNA) where: Base-Base interactions energy: -351.725 where: short stacking energy: -125.048 Base-Backbone interact. energy: -0.110 local terms energy: -137.002227 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -477.255220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.255220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.515896 (E_RNA) where: Base-Base interactions energy: -352.150 where: short stacking energy: -131.450 Base-Backbone interact. energy: -0.512 local terms energy: -130.854447 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -488.048047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.048047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.560761 (E_RNA) where: Base-Base interactions energy: -358.966 where: short stacking energy: -119.909 Base-Backbone interact. energy: -0.019 local terms energy: -130.575809 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -403.749339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.749339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.047301 (E_RNA) where: Base-Base interactions energy: -291.772 where: short stacking energy: -108.151 Base-Backbone interact. energy: 1.799 local terms energy: -121.074572 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 7.298 (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: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -594.762374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.762374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.193122 (E_RNA) where: Base-Base interactions energy: -426.255 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.122 local terms energy: -168.816603 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -568.817434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.817434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.373796 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.526 local terms energy: -151.048639 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -44.962 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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -561.873530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.873530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.702255 (E_RNA) where: Base-Base interactions energy: -405.063 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.004 local terms energy: -157.635362 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -46.916 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: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -554.213604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.213604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.724012 (E_RNA) where: Base-Base interactions energy: -415.226 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.329 local terms energy: -139.168641 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -510.712941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.712941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.771183 (E_RNA) where: Base-Base interactions energy: -370.752 where: short stacking energy: -137.489 Base-Backbone interact. energy: 3.552 local terms energy: -146.571409 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 3.058 (S_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: 29 Temperature: 1.150000 Total energy: -487.968039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.968039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.891405 (E_RNA) where: Base-Base interactions energy: -372.338 where: short stacking energy: -135.916 Base-Backbone interact. energy: 0.475 local terms energy: -117.028128 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -32.838 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: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -496.387488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.387488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.868810 (E_RNA) where: Base-Base interactions energy: -376.515 where: short stacking energy: -139.599 Base-Backbone interact. energy: 1.119 local terms energy: -122.473081 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -473.227500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.227500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.393285 (E_RNA) where: Base-Base interactions energy: -350.255 where: short stacking energy: -134.321 Base-Backbone interact. energy: -0.051 local terms energy: -128.087763 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -39.254 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: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -480.867747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.867747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.629467 (E_RNA) where: Base-Base interactions energy: -352.510 where: short stacking energy: -134.352 Base-Backbone interact. energy: -1.116 local terms energy: -134.002731 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 6.762 (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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -417.032094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.032094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.935907 (E_RNA) where: Base-Base interactions energy: -329.175 where: short stacking energy: -109.916 Base-Backbone interact. energy: 0.278 local terms energy: -91.038980 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -597.221042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.221042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.321136 (E_RNA) where: Base-Base interactions energy: -430.990 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.003 local terms energy: -166.327672 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -570.381288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.381288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.573217 (E_RNA) where: Base-Base interactions energy: -415.867 where: short stacking energy: -150.859 Base-Backbone interact. energy: -0.874 local terms energy: -153.831796 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -586.794215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.794215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.156611 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.000 local terms energy: -154.550359 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -550.536809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.536809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.042116 (E_RNA) where: Base-Base interactions energy: -406.857 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.323 local terms energy: -143.862282 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -43.438 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: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -520.154130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.154130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.345516 (E_RNA) where: Base-Base interactions energy: -374.332 where: short stacking energy: -131.752 Base-Backbone interact. energy: -0.503 local terms energy: -147.510950 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 2.191 (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: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -501.537532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.537532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.957078 (E_RNA) where: Base-Base interactions energy: -371.159 where: short stacking energy: -142.541 Base-Backbone interact. energy: 0.614 local terms energy: -133.412079 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -496.854604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.854604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.423889 (E_RNA) where: Base-Base interactions energy: -368.645 where: short stacking energy: -133.842 Base-Backbone interact. energy: -1.096 local terms energy: -127.682957 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -487.305385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.305385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.506507 (E_RNA) where: Base-Base interactions energy: -369.085 where: short stacking energy: -131.822 Base-Backbone interact. energy: -0.043 local terms energy: -121.378298 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -465.318420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.318420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.251248 (E_RNA) where: Base-Base interactions energy: -352.549 where: short stacking energy: -129.268 Base-Backbone interact. energy: -1.280 local terms energy: -120.421566 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -424.115290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.115290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.027037 (E_RNA) where: Base-Base interactions energy: -312.784 where: short stacking energy: -113.018 Base-Backbone interact. energy: -0.096 local terms energy: -117.147851 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 5.912 (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: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -596.925617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.925617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.425417 (E_RNA) where: Base-Base interactions energy: -428.423 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.001 local terms energy: -169.001339 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -51.910 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: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -594.082890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.082890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.522113 (E_RNA) where: Base-Base interactions energy: -435.873 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.041 local terms energy: -158.608084 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -50.470 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: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -577.887262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.887262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.136066 (E_RNA) where: Base-Base interactions energy: -428.141 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.566 local terms energy: -149.429539 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -552.663028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.663028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.063957 (E_RNA) where: Base-Base interactions energy: -415.948 where: short stacking energy: -157.172 Base-Backbone interact. energy: -0.633 local terms energy: -136.483221 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -515.225877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.225877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.968312 (E_RNA) where: Base-Base interactions energy: -384.184 where: short stacking energy: -135.447 Base-Backbone interact. energy: -0.128 local terms energy: -131.655745 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -504.692768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.692768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.739306 (E_RNA) where: Base-Base interactions energy: -379.062 where: short stacking energy: -143.601 Base-Backbone interact. energy: -0.511 local terms energy: -126.166219 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -37.558 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: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -492.844009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.844009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.517520 (E_RNA) where: Base-Base interactions energy: -354.375 where: short stacking energy: -133.425 Base-Backbone interact. energy: 2.588 local terms energy: -143.730937 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -470.152576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.152576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.556644 (E_RNA) where: Base-Base interactions energy: -344.936 where: short stacking energy: -124.165 Base-Backbone interact. energy: 0.211 local terms energy: -130.832402 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 5.404 (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: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -463.813866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.813866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.754841 (E_RNA) where: Base-Base interactions energy: -356.520 where: short stacking energy: -138.684 Base-Backbone interact. energy: -0.261 local terms energy: -111.973933 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -439.136680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.136680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.187140 (E_RNA) where: Base-Base interactions energy: -326.960 where: short stacking energy: -121.724 Base-Backbone interact. energy: 1.683 local terms energy: -118.909416 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -601.627610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.379962 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.290 local terms energy: -171.163533 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.410 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: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -591.366556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.366556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.637888 (E_RNA) where: Base-Base interactions energy: -434.904 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.000 local terms energy: -157.032185 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -565.141847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.141847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.578032 (E_RNA) where: Base-Base interactions energy: -411.846 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.697 local terms energy: -153.035251 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -44.164 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: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -545.679756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.679756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.061906 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.267 local terms energy: -140.421361 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -516.871696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.871696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.895669 (E_RNA) where: Base-Base interactions energy: -369.238 where: short stacking energy: -128.829 Base-Backbone interact. energy: -0.332 local terms energy: -148.325416 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -38.028 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: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -510.657986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.657986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.743967 (E_RNA) where: Base-Base interactions energy: -372.292 where: short stacking energy: -141.213 Base-Backbone interact. energy: -0.616 local terms energy: -142.378305 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -508.514320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.514320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.352039 (E_RNA) where: Base-Base interactions energy: -378.795 where: short stacking energy: -134.249 Base-Backbone interact. energy: 2.243 local terms energy: -135.800055 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 3.838 (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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -475.703957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.703957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.922850 (E_RNA) where: Base-Base interactions energy: -362.655 where: short stacking energy: -131.804 Base-Backbone interact. energy: -0.683 local terms energy: -119.585205 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -450.153938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.153938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.147672 (E_RNA) where: Base-Base interactions energy: -325.242 where: short stacking energy: -110.301 Base-Backbone interact. energy: -0.105 local terms energy: -126.888777 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 1.994 (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: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -452.733996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.733996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.700174 (E_RNA) where: Base-Base interactions energy: -353.654 where: short stacking energy: -128.394 Base-Backbone interact. energy: 0.083 local terms energy: -106.128921 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -605.101157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.101157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.292653 (E_RNA) where: Base-Base interactions energy: -443.576 where: short stacking energy: -174.277 Base-Backbone interact. energy: -0.000 local terms energy: -161.716139 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -52.096 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: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -601.583298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.583298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.100410 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -173.051 Base-Backbone interact. energy: -0.001 local terms energy: -164.305648 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -554.989299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.989299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.140314 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.197 local terms energy: -149.893053 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -42.811 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: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -552.336105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.336105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.733130 (E_RNA) where: Base-Base interactions energy: -409.817 where: short stacking energy: -153.503 Base-Backbone interact. energy: 2.305 local terms energy: -146.221415 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -516.540854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.540854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.056783 (E_RNA) where: Base-Base interactions energy: -391.574 where: short stacking energy: -142.560 Base-Backbone interact. energy: -0.481 local terms energy: -127.002447 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -507.763301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.763301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.560295 (E_RNA) where: Base-Base interactions energy: -387.453 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.539 local terms energy: -121.568323 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -37.295 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: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -496.056019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.056019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.828383 (E_RNA) where: Base-Base interactions energy: -370.311 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.737 local terms energy: -131.017380 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -449.380175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.380175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.006642 (E_RNA) where: Base-Base interactions energy: -335.815 where: short stacking energy: -116.316 Base-Backbone interact. energy: -0.079 local terms energy: -115.484806 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -450.178210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.178210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.520112 (E_RNA) where: Base-Base interactions energy: -345.037 where: short stacking energy: -121.827 Base-Backbone interact. energy: 2.244 local terms energy: -110.727457 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -460.680998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.680998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.498691 (E_RNA) where: Base-Base interactions energy: -353.131 where: short stacking energy: -135.197 Base-Backbone interact. energy: 0.639 local terms energy: -115.006709 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -599.863352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.863352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.034914 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.122 local terms energy: -171.463481 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -596.968671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.968671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.120568 (E_RNA) where: Base-Base interactions energy: -432.707 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.413520 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -51.430 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: 34 Temperature: 1.000000 Total energy: -550.909142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.909142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.104483 (E_RNA) where: Base-Base interactions energy: -403.828 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.188 local terms energy: -147.088947 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -44.853 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: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -548.530142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.530142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923393 (E_RNA) where: Base-Base interactions energy: -402.534 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.763 local terms energy: -146.463343 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -514.152386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.152386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.096874 (E_RNA) where: Base-Base interactions energy: -378.765 where: short stacking energy: -140.415 Base-Backbone interact. energy: -0.060 local terms energy: -138.271453 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 2.944 (S_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: 34 Temperature: 1.150000 Total energy: -524.095547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.095547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.752491 (E_RNA) where: Base-Base interactions energy: -385.375 where: short stacking energy: -141.676 Base-Backbone interact. energy: 3.382 local terms energy: -142.759516 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -38.773 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: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -483.161817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.161817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.397365 (E_RNA) where: Base-Base interactions energy: -359.014 where: short stacking energy: -127.541 Base-Backbone interact. energy: -1.108 local terms energy: -126.423949 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -501.473775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.473775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.017583 (E_RNA) where: Base-Base interactions energy: -367.467 where: short stacking energy: -136.802 Base-Backbone interact. energy: 2.675 local terms energy: -141.137944 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -473.747434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.747434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.012754 (E_RNA) where: Base-Base interactions energy: -356.958 where: short stacking energy: -127.129 Base-Backbone interact. energy: -0.221 local terms energy: -120.833761 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 4.265 (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: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -457.251653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.251653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.636959 (E_RNA) where: Base-Base interactions energy: -333.845 where: short stacking energy: -120.369 Base-Backbone interact. energy: -0.185 local terms energy: -129.606290 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -593.730054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.730054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.895176 (E_RNA) where: Base-Base interactions energy: -437.297 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.191 local terms energy: -156.407647 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -48.530 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -602.758687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.758687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.061878 (E_RNA) where: Base-Base interactions energy: -439.164 where: short stacking energy: -173.684 Base-Backbone interact. energy: -0.001 local terms energy: -163.897661 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -51.572 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: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -564.743213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.232542 (E_RNA) where: Base-Base interactions energy: -416.895 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.588 local terms energy: -147.750167 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -550.591609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.591609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.947300 (E_RNA) where: Base-Base interactions energy: -409.697 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.654 local terms energy: -140.595988 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -524.437585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.437585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.240492 (E_RNA) where: Base-Base interactions energy: -384.170 where: short stacking energy: -133.340 Base-Backbone interact. energy: 0.667 local terms energy: -141.736960 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -39.138 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: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -517.787540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.787540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.311288 (E_RNA) where: Base-Base interactions energy: -387.386 where: short stacking energy: -147.028 Base-Backbone interact. energy: 1.180 local terms energy: -134.104825 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 2.524 (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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -490.012319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.012319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.843514 (E_RNA) where: Base-Base interactions energy: -363.172 where: short stacking energy: -130.705 Base-Backbone interact. energy: -1.029 local terms energy: -128.643162 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -34.415 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: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -482.889005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.889005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.183697 (E_RNA) where: Base-Base interactions energy: -372.800 where: short stacking energy: -138.655 Base-Backbone interact. energy: -0.739 local terms energy: -113.089272 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -473.565303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.565303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.817262 (E_RNA) where: Base-Base interactions energy: -342.812 where: short stacking energy: -122.936 Base-Backbone interact. energy: -0.223 local terms energy: -135.782163 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -440.062925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.062925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.799623 (E_RNA) where: Base-Base interactions energy: -319.553 where: short stacking energy: -116.388 Base-Backbone interact. energy: -1.435 local terms energy: -125.811326 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 6.737 (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: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -607.368603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.368603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.517442 (E_RNA) where: Base-Base interactions energy: -442.195 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.002 local terms energy: -165.320992 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.440 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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -601.141882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.141882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.722520 (E_RNA) where: Base-Base interactions energy: -437.790 where: short stacking energy: -175.441 Base-Backbone interact. energy: -0.001 local terms energy: -163.931531 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -50.250 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: 36 Temperature: 1.000000 Total energy: -568.519235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.519235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.790916 (E_RNA) where: Base-Base interactions energy: -419.871 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.563 local terms energy: -148.357102 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -556.495091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.495091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.767569 (E_RNA) where: Base-Base interactions energy: -415.351 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.816 local terms energy: -140.601193 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -530.060958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.060958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.752439 (E_RNA) where: Base-Base interactions energy: -405.215 where: short stacking energy: -154.704 Base-Backbone interact. energy: 3.142 local terms energy: -128.679531 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -500.511356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.511356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.188213 (E_RNA) where: Base-Base interactions energy: -374.676 where: short stacking energy: -143.926 Base-Backbone interact. energy: -0.353 local terms energy: -127.158622 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -34.636 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: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -494.283250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.283250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.755333 (E_RNA) where: Base-Base interactions energy: -360.125 where: short stacking energy: -130.424 Base-Backbone interact. energy: 0.896 local terms energy: -137.526594 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -40.079 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: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -462.479290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.479290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.646584 (E_RNA) where: Base-Base interactions energy: -349.187 where: short stacking energy: -124.192 Base-Backbone interact. energy: -0.563 local terms energy: -114.897198 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -480.846198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.846198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.672140 (E_RNA) where: Base-Base interactions energy: -364.308 where: short stacking energy: -128.312 Base-Backbone interact. energy: -0.055 local terms energy: -120.309204 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -447.389514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.389514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.720631 (E_RNA) where: Base-Base interactions energy: -336.558 where: short stacking energy: -127.433 Base-Backbone interact. energy: 0.505 local terms energy: -121.668051 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 10.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -601.940792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.940792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.069357 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.000 local terms energy: -166.620769 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -573.770715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.770715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.876599 (E_RNA) where: Base-Base interactions energy: -423.199 where: short stacking energy: -161.010 Base-Backbone interact. energy: 0.400 local terms energy: -151.077715 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -581.553595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.553595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.026650 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.000 local terms energy: -156.276449 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.153 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: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -575.131055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.131055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.261347 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.848 local terms energy: -155.649381 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -532.506867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.506867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.700875 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -149.518 Base-Backbone interact. energy: 1.322 local terms energy: -136.438085 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -39.780 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -505.132492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.132492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.628976 (E_RNA) where: Base-Base interactions energy: -365.899 where: short stacking energy: -132.623 Base-Backbone interact. energy: -0.192 local terms energy: -142.537797 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -36.119 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: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -495.943523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.943523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.579593 (E_RNA) where: Base-Base interactions energy: -365.757 where: short stacking energy: -138.375 Base-Backbone interact. energy: 0.810 local terms energy: -132.727531 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -488.028071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.028071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.485742 (E_RNA) where: Base-Base interactions energy: -358.660 where: short stacking energy: -140.940 Base-Backbone interact. energy: 0.479 local terms energy: -132.305669 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -457.292481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.292481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.104916 (E_RNA) where: Base-Base interactions energy: -355.521 where: short stacking energy: -120.854 Base-Backbone interact. energy: 0.184 local terms energy: -103.767491 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -451.277396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.277396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.127086 (E_RNA) where: Base-Base interactions energy: -338.231 where: short stacking energy: -130.867 Base-Backbone interact. energy: -1.471 local terms energy: -120.425030 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 8.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -575.448863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.448863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004530 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.215 local terms energy: -155.984633 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -47.195 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -603.766377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.766377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.946442 (E_RNA) where: Base-Base interactions energy: -438.167 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.001 local terms energy: -165.778680 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -50.453 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: 38 Temperature: 1.000000 Total energy: -564.394922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.394922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.823707 (E_RNA) where: Base-Base interactions energy: -427.349 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.354 local terms energy: -137.120535 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -45.800 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: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -578.099852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.099852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.878433 (E_RNA) where: Base-Base interactions energy: -425.418 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.000 local terms energy: -153.460289 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.915 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: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -526.713045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.713045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.728284 (E_RNA) where: Base-Base interactions energy: -386.846 where: short stacking energy: -148.360 Base-Backbone interact. energy: 2.047 local terms energy: -142.929401 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -36.894 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: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -506.241089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.241089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.379446 (E_RNA) where: Base-Base interactions energy: -371.759 where: short stacking energy: -135.726 Base-Backbone interact. energy: -0.392 local terms energy: -137.228016 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -38.458 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: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -509.769094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.769094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.274811 (E_RNA) where: Base-Base interactions energy: -369.602 where: short stacking energy: -134.337 Base-Backbone interact. energy: -0.320 local terms energy: -140.352907 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -486.056477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.056477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.717370 (E_RNA) where: Base-Base interactions energy: -361.876 where: short stacking energy: -138.775 Base-Backbone interact. energy: 0.688 local terms energy: -126.528934 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -445.282444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.282444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.449002 (E_RNA) where: Base-Base interactions energy: -342.690 where: short stacking energy: -119.187 Base-Backbone interact. energy: -0.741 local terms energy: -107.018007 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -451.498067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.498067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.747217 (E_RNA) where: Base-Base interactions energy: -323.813 where: short stacking energy: -120.577 Base-Backbone interact. energy: -0.736 local terms energy: -130.197881 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 3.249 (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: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -585.223605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.223605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.042593 (E_RNA) where: Base-Base interactions energy: -422.540 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.212 local terms energy: -163.290355 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -44.348 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: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -601.855115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.855115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.081869 (E_RNA) where: Base-Base interactions energy: -434.782 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.001 local terms energy: -167.299569 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -49.754 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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -573.551471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.551471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.801627 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.321 local terms energy: -143.282397 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -44.101 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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -532.205169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.205169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.042945 (E_RNA) where: Base-Base interactions energy: -393.262 where: short stacking energy: -145.580 Base-Backbone interact. energy: 1.253 local terms energy: -141.033841 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -38.654 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: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -574.317420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.317420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.678119 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.315 local terms energy: -147.318974 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -506.208084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.208084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.942549 (E_RNA) where: Base-Base interactions energy: -375.727 where: short stacking energy: -141.118 Base-Backbone interact. energy: 2.421 local terms energy: -133.735116 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -497.937737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.937737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.964238 (E_RNA) where: Base-Base interactions energy: -369.389 where: short stacking energy: -143.602 Base-Backbone interact. energy: 0.384 local terms energy: -131.959198 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -488.668102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.668102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.744127 (E_RNA) where: Base-Base interactions energy: -358.786 where: short stacking energy: -124.675 Base-Backbone interact. energy: -0.046 local terms energy: -131.911643 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -35.393 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: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -448.670349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.670349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.336536 (E_RNA) where: Base-Base interactions energy: -342.970 where: short stacking energy: -117.967 Base-Backbone interact. energy: -0.341 local terms energy: -112.025272 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -3.253 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -481.628598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.628598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.003451 (E_RNA) where: Base-Base interactions energy: -356.584 where: short stacking energy: -129.589 Base-Backbone interact. energy: -0.101 local terms energy: -126.317882 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -33.781 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: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -601.240724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.240724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.823361 (E_RNA) where: Base-Base interactions energy: -442.464 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.003 local terms energy: -159.356978 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -52.152 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: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -580.872599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.872599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011188 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.454 local terms energy: -163.216399 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -540.842269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.842269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.487630 (E_RNA) where: Base-Base interactions energy: -390.584 where: short stacking energy: -147.291 Base-Backbone interact. energy: -0.488 local terms energy: -151.415622 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 1.645 (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: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -563.834204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.834204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.274493 (E_RNA) where: Base-Base interactions energy: -419.389 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.426 local terms energy: -144.459932 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -572.389919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.389919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.552478 (E_RNA) where: Base-Base interactions energy: -421.680 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.001 local terms energy: -150.899233 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.163 (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: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -501.740851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.740851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.713070 (E_RNA) where: Base-Base interactions energy: -377.989 where: short stacking energy: -139.778 Base-Backbone interact. energy: -0.583 local terms energy: -126.140399 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 2.972 (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: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -523.949752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.949752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.482361 (E_RNA) where: Base-Base interactions energy: -391.675 where: short stacking energy: -142.746 Base-Backbone interact. energy: 0.968 local terms energy: -141.774837 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -37.865 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: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -474.584032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.584032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.378276 (E_RNA) where: Base-Base interactions energy: -346.912 where: short stacking energy: -122.597 Base-Backbone interact. energy: -0.052 local terms energy: -129.414486 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -482.243217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.243217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.706423 (E_RNA) where: Base-Base interactions energy: -371.865 where: short stacking energy: -137.941 Base-Backbone interact. energy: 0.543 local terms energy: -111.384256 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -34.477 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: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -419.362423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.362423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.742764 (E_RNA) where: Base-Base interactions energy: -308.108 where: short stacking energy: -113.663 Base-Backbone interact. energy: -0.484 local terms energy: -121.150557 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 10.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -606.726777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.726777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.109889 (E_RNA) where: Base-Base interactions energy: -435.154 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.001 local terms energy: -171.955220 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -52.170 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: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -578.861472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.861472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.183731 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.277 local terms energy: -159.915877 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -43.460 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: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -541.659195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.659195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.355475 (E_RNA) where: Base-Base interactions energy: -386.548 where: short stacking energy: -155.152 Base-Backbone interact. energy: 0.660 local terms energy: -157.467522 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 1.696 (S_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: 41 Temperature: 1.050000 Total energy: -574.883004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.883004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.439428 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.414 local terms energy: -156.163407 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -568.159017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.159017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.444940 (E_RNA) where: Base-Base interactions energy: -412.189 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.639 local terms energy: -155.617039 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -46.786 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: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -512.766532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.766532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.809042 (E_RNA) where: Base-Base interactions energy: -374.113 where: short stacking energy: -130.065 Base-Backbone interact. energy: -0.398 local terms energy: -143.297909 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 5.043 (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: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -487.824400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.824400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.394221 (E_RNA) where: Base-Base interactions energy: -360.295 where: short stacking energy: -139.145 Base-Backbone interact. energy: 1.196 local terms energy: -132.148305 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -478.790440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.790440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.769255 (E_RNA) where: Base-Base interactions energy: -354.843 where: short stacking energy: -126.926 Base-Backbone interact. energy: 0.129 local terms energy: -126.054467 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -491.659085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.659085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.630917 (E_RNA) where: Base-Base interactions energy: -366.409 where: short stacking energy: -140.231 Base-Backbone interact. energy: -0.409 local terms energy: -128.813250 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 3.972 (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: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -449.219107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.219107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.194821 (E_RNA) where: Base-Base interactions energy: -326.498 where: short stacking energy: -126.330 Base-Backbone interact. energy: -0.830 local terms energy: -132.866663 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 10.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -603.538364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.538364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.932192 (E_RNA) where: Base-Base interactions energy: -444.356 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.001 local terms energy: -159.575518 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -50.690 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: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -577.227894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.227894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.404822 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.146 local terms energy: -152.004663 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -588.511360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.511360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.033941 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.001 local terms energy: -157.388672 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -529.734877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.734877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.991272 (E_RNA) where: Base-Base interactions energy: -381.884 where: short stacking energy: -145.853 Base-Backbone interact. energy: 3.234 local terms energy: -152.341768 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -510.012534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.012534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.645421 (E_RNA) where: Base-Base interactions energy: -382.931 where: short stacking energy: -137.181 Base-Backbone interact. energy: -0.314 local terms energy: -129.400688 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -558.159466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.159466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.495093 (E_RNA) where: Base-Base interactions energy: -413.094 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.392 local terms energy: -145.393306 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -483.382057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.382057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.611918 (E_RNA) where: Base-Base interactions energy: -360.212 where: short stacking energy: -136.711 Base-Backbone interact. energy: -0.570 local terms energy: -124.032370 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -466.210778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.210778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.889383 (E_RNA) where: Base-Base interactions energy: -342.323 where: short stacking energy: -124.751 Base-Backbone interact. energy: 1.379 local terms energy: -126.945512 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -439.662412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.662412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.593664 (E_RNA) where: Base-Base interactions energy: -344.090 where: short stacking energy: -113.230 Base-Backbone interact. energy: 1.998 local terms energy: -106.501813 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 8.931 (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: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -473.247218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.247218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.394781 (E_RNA) where: Base-Base interactions energy: -356.503 where: short stacking energy: -131.418 Base-Backbone interact. energy: -0.887 local terms energy: -120.004561 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -601.592567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.592567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.854769 (E_RNA) where: Base-Base interactions energy: -435.971 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.044 local terms energy: -165.839392 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -594.679987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.679987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.012974 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.836 local terms energy: -165.956113 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -566.822294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.822294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.020274 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -154.428 Base-Backbone interact. energy: -0.227 local terms energy: -146.704418 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -46.713 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: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -542.557694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.557694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.475782 (E_RNA) where: Base-Base interactions energy: -398.115 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.155 local terms energy: -145.206049 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -40.456 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: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -519.314271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.314271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.944796 (E_RNA) where: Base-Base interactions energy: -384.415 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.171 local terms energy: -137.358579 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -542.776958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.776958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.170704 (E_RNA) where: Base-Base interactions energy: -393.729 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.509 local terms energy: -149.328126 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -499.247498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.247498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.452433 (E_RNA) where: Base-Base interactions energy: -373.312 where: short stacking energy: -141.931 Base-Backbone interact. energy: -1.851 local terms energy: -126.717614 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -491.215984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.215984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.792607 (E_RNA) where: Base-Base interactions energy: -371.001 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.082 local terms energy: -121.709536 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -451.332303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.332303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.427261 (E_RNA) where: Base-Base interactions energy: -340.314 where: short stacking energy: -128.339 Base-Backbone interact. energy: -1.594 local terms energy: -118.519424 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 9.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -476.146235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.146235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.016483 (E_RNA) where: Base-Base interactions energy: -354.715 where: short stacking energy: -139.824 Base-Backbone interact. energy: -0.262 local terms energy: -126.038865 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -602.333709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.333709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.367486 (E_RNA) where: Base-Base interactions energy: -438.158 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.161 local terms energy: -164.048791 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -594.169944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.571707 (E_RNA) where: Base-Base interactions energy: -436.425 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.240 local terms energy: -157.906894 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -48.805 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: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -566.043512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.043512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.540593 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.217 local terms energy: -150.422139 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -47.320 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: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -538.404506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.404506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.014677 (E_RNA) where: Base-Base interactions energy: -389.011 where: short stacking energy: -144.908 Base-Backbone interact. energy: -0.235 local terms energy: -152.767882 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -547.236013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.236013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.898296 (E_RNA) where: Base-Base interactions energy: -403.281 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.071 local terms energy: -144.546570 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -45.482 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: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -505.315794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.315794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.640274 (E_RNA) where: Base-Base interactions energy: -371.988 where: short stacking energy: -137.414 Base-Backbone interact. energy: -0.462 local terms energy: -137.190036 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -503.828993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.828993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.118994 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -140.012 Base-Backbone interact. energy: 0.116 local terms energy: -131.571689 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -508.997876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.997876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.783675 (E_RNA) where: Base-Base interactions energy: -377.330 where: short stacking energy: -147.715 Base-Backbone interact. energy: -0.443 local terms energy: -135.010869 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 3.786 (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: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -469.535724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.535724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.991366 (E_RNA) where: Base-Base interactions energy: -343.530 where: short stacking energy: -127.060 Base-Backbone interact. energy: -0.603 local terms energy: -125.858562 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -456.595875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.595875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.276931 (E_RNA) where: Base-Base interactions energy: -343.816 where: short stacking energy: -126.760 Base-Backbone interact. energy: -1.449 local terms energy: -118.012204 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 6.681 (S_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: 45 Temperature: 0.900000 Total energy: -594.961106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.961106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.216838 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.003 local terms energy: -161.399508 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -51.020 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: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -570.542497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.542497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.807885 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.472 local terms energy: -145.033445 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -589.837259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.837259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.326852 (E_RNA) where: Base-Base interactions energy: -427.852 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.000 local terms energy: -162.474607 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -48.972 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: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -568.368740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.368740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.018872 (E_RNA) where: Base-Base interactions energy: -421.418 where: short stacking energy: -161.720 Base-Backbone interact. energy: -1.020 local terms energy: -146.581280 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -45.740 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: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -509.284249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.284249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.169282 (E_RNA) where: Base-Base interactions energy: -382.757 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.225 local terms energy: -129.187442 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -505.280017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.280017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.048588 (E_RNA) where: Base-Base interactions energy: -368.702 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.181 local terms energy: -137.165916 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -37.645 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: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -499.123344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.123344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.850998 (E_RNA) where: Base-Base interactions energy: -369.854 where: short stacking energy: -141.039 Base-Backbone interact. energy: -1.369 local terms energy: -129.627920 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 1.728 (S_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: 45 Temperature: 1.250000 Total energy: -468.070969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.070969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.878226 (E_RNA) where: Base-Base interactions energy: -347.279 where: short stacking energy: -122.466 Base-Backbone interact. energy: -0.318 local terms energy: -124.281077 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -487.751522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.751522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.086020 (E_RNA) where: Base-Base interactions energy: -360.035 where: short stacking energy: -144.404 Base-Backbone interact. energy: 1.949 local terms energy: -133.999390 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -40.970 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: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -430.607558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.607558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.081621 (E_RNA) where: Base-Base interactions energy: -325.080 where: short stacking energy: -118.734 Base-Backbone interact. energy: -1.034 local terms energy: -117.967973 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 13.474 (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: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -602.958214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.958214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.107026 (E_RNA) where: Base-Base interactions energy: -439.513 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.003 local terms energy: -163.590277 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -51.056 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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -570.246923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.246923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.298219 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -158.841 Base-Backbone interact. energy: 0.572 local terms energy: -143.998660 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.273 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -585.827779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.827779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.241201 (E_RNA) where: Base-Base interactions energy: -423.754 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.239 local terms energy: -162.248527 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.172 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: 46 Temperature: 1.050000 Total energy: -569.728133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.728133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.956735 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.311 local terms energy: -146.093100 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -525.655789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.655789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.102552 (E_RNA) where: Base-Base interactions energy: -384.253 where: short stacking energy: -150.564 Base-Backbone interact. energy: -0.209 local terms energy: -142.640750 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -521.527074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.527074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.926914 (E_RNA) where: Base-Base interactions energy: -391.280 where: short stacking energy: -151.866 Base-Backbone interact. energy: 1.375 local terms energy: -133.022121 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -490.494218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.494218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.025275 (E_RNA) where: Base-Base interactions energy: -364.410 where: short stacking energy: -133.073 Base-Backbone interact. energy: 1.218 local terms energy: -130.832463 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 3.531 (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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -500.376481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.376481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.945982 (E_RNA) where: Base-Base interactions energy: -370.829 where: short stacking energy: -138.529 Base-Backbone interact. energy: -0.589 local terms energy: -130.528232 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -425.524829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.524829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.326012 (E_RNA) where: Base-Base interactions energy: -309.124 where: short stacking energy: -116.237 Base-Backbone interact. energy: -1.113 local terms energy: -124.089631 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 8.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -471.507488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.507488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.022894 (E_RNA) where: Base-Base interactions energy: -344.596 where: short stacking energy: -124.495 Base-Backbone interact. energy: -1.301 local terms energy: -128.359868 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -594.117375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.117375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.236322 (E_RNA) where: Base-Base interactions energy: -432.094 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.046 local terms energy: -162.096110 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -601.275913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.275913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.120182 (E_RNA) where: Base-Base interactions energy: -436.053 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.001 local terms energy: -166.066389 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -51.056 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: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -565.676551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.676551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.995555 (E_RNA) where: Base-Base interactions energy: -425.790 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.009 local terms energy: -144.469363 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -563.831736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.831736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.434411 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.388 local terms energy: -141.221637 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -517.267215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.267215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.684888 (E_RNA) where: Base-Base interactions energy: -384.921 where: short stacking energy: -142.456 Base-Backbone interact. energy: 0.298 local terms energy: -135.061417 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 2.418 (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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -502.275143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.275143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.207088 (E_RNA) where: Base-Base interactions energy: -376.760 where: short stacking energy: -133.842 Base-Backbone interact. energy: 0.511 local terms energy: -127.958319 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 1.932 (S_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: 47 Temperature: 1.200000 Total energy: -494.476895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.476895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.028711 (E_RNA) where: Base-Base interactions energy: -369.910 where: short stacking energy: -130.696 Base-Backbone interact. energy: 4.019 local terms energy: -129.137452 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -493.492663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.492663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.982632 (E_RNA) where: Base-Base interactions energy: -353.646 where: short stacking energy: -136.121 Base-Backbone interact. energy: -0.284 local terms energy: -141.052294 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -430.804007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.804007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.615560 (E_RNA) where: Base-Base interactions energy: -327.249 where: short stacking energy: -125.483 Base-Backbone interact. energy: 0.868 local terms energy: -115.234680 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 10.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -475.333114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.333114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.374788 (E_RNA) where: Base-Base interactions energy: -348.664 where: short stacking energy: -129.932 Base-Backbone interact. energy: -0.310 local terms energy: -132.275201 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -599.686226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.686226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.789845 (E_RNA) where: Base-Base interactions energy: -436.200 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.576 local terms energy: -163.014227 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -587.039025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.039025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.467982 (E_RNA) where: Base-Base interactions energy: -430.532 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.125 local terms energy: -156.925608 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -570.136332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.136332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.208888 (E_RNA) where: Base-Base interactions energy: -422.435 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.421 local terms energy: -148.479146 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -563.035997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.035997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.509018 (E_RNA) where: Base-Base interactions energy: -414.783 where: short stacking energy: -157.072 Base-Backbone interact. energy: 1.659 local terms energy: -150.385131 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -45.667 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: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -523.591522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.591522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.433585 (E_RNA) where: Base-Base interactions energy: -380.892 where: short stacking energy: -146.623 Base-Backbone interact. energy: -0.107 local terms energy: -144.435340 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 1.842 (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: 48 Temperature: 1.150000 Total energy: -500.596405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.596405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.377040 (E_RNA) where: Base-Base interactions energy: -369.573 where: short stacking energy: -130.093 Base-Backbone interact. energy: 0.473 local terms energy: -133.276610 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -504.641625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.641625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.715119 (E_RNA) where: Base-Base interactions energy: -379.611 where: short stacking energy: -139.303 Base-Backbone interact. energy: 2.226 local terms energy: -132.330048 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -37.836 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: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -502.544304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.544304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.216150 (E_RNA) where: Base-Base interactions energy: -389.609 where: short stacking energy: -138.851 Base-Backbone interact. energy: -0.235 local terms energy: -113.372220 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -471.497380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.497380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.022371 (E_RNA) where: Base-Base interactions energy: -353.287 where: short stacking energy: -126.532 Base-Backbone interact. energy: -0.295 local terms energy: -125.439733 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -430.045568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.045568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.763655 (E_RNA) where: Base-Base interactions energy: -316.748 where: short stacking energy: -118.474 Base-Backbone interact. energy: -0.933 local terms energy: -124.083284 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 11.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -597.673538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.673538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.013656 (E_RNA) where: Base-Base interactions energy: -438.396 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.001 local terms energy: -159.616740 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -589.086732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.086732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.255219 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.333 local terms energy: -157.457057 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -49.290 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: 49 Temperature: 1.000000 Total energy: -567.536013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.536013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.744022 (E_RNA) where: Base-Base interactions energy: -417.721 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.247 local terms energy: -149.775422 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -45.686 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: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -564.041060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.041060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.181469 (E_RNA) where: Base-Base interactions energy: -425.137 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.628 local terms energy: -138.415997 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -518.064898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.064898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.912226 (E_RNA) where: Base-Base interactions energy: -387.505 where: short stacking energy: -139.033 Base-Backbone interact. energy: -0.159 local terms energy: -132.248570 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 1.847 (S_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: -504.627365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.627365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.655249 (E_RNA) where: Base-Base interactions energy: -373.029 where: short stacking energy: -128.842 Base-Backbone interact. energy: 0.062 local terms energy: -132.688737 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -36.946 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: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -507.550463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.550463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.455100 (E_RNA) where: Base-Base interactions energy: -380.377 where: short stacking energy: -141.769 Base-Backbone interact. energy: -0.310 local terms energy: -127.768081 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -495.830422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.830422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.550628 (E_RNA) where: Base-Base interactions energy: -362.383 where: short stacking energy: -133.736 Base-Backbone interact. energy: -0.046 local terms energy: -135.121837 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -483.212859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.212859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.620726 (E_RNA) where: Base-Base interactions energy: -354.264 where: short stacking energy: -137.030 Base-Backbone interact. energy: -1.169 local terms energy: -130.187529 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -425.733136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.733136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.523022 (E_RNA) where: Base-Base interactions energy: -316.919 where: short stacking energy: -119.302 Base-Backbone interact. energy: -2.671 local terms energy: -115.933057 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 9.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -602.065219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.065219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.532931 (E_RNA) where: Base-Base interactions energy: -435.711 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.008 local terms energy: -166.814014 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -50.018 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: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -593.352615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.352615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.853246 (E_RNA) where: Base-Base interactions energy: -434.816 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.001 local terms energy: -159.036104 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.895 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: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -565.722139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.722139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040022 (E_RNA) where: Base-Base interactions energy: -419.443 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.368 local terms energy: -146.228364 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -46.213 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: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -566.791288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.791288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.219751 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.617 local terms energy: -149.745283 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -516.278518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.278518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.312838 (E_RNA) where: Base-Base interactions energy: -386.472 where: short stacking energy: -143.720 Base-Backbone interact. energy: 2.809 local terms energy: -135.649976 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -505.968737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.968737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.952200 (E_RNA) where: Base-Base interactions energy: -388.338 where: short stacking energy: -145.161 Base-Backbone interact. energy: 0.439 local terms energy: -123.053544 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 4.983 (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: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -495.127726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.127726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.948724 (E_RNA) where: Base-Base interactions energy: -378.573 where: short stacking energy: -135.570 Base-Backbone interact. energy: -1.751 local terms energy: -115.624863 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -37.971 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: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -498.754593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.754593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.398171 (E_RNA) where: Base-Base interactions energy: -368.301 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.741 local terms energy: -132.356546 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -495.145731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.145731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.719733 (E_RNA) where: Base-Base interactions energy: -358.890 where: short stacking energy: -132.152 Base-Backbone interact. energy: -0.595 local terms energy: -136.234189 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -419.235364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.235364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.388552 (E_RNA) where: Base-Base interactions energy: -319.942 where: short stacking energy: -117.386 Base-Backbone interact. energy: -0.666 local terms energy: -112.780581 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 14.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -596.005489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.005489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227126 (E_RNA) where: Base-Base interactions energy: -432.977 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.000 local terms energy: -163.250400 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -603.960265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.960265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.257286 (E_RNA) where: Base-Base interactions energy: -437.574 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.041 local terms energy: -166.742552 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -563.602923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.602923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.976753 (E_RNA) where: Base-Base interactions energy: -411.033 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.568 local terms energy: -153.313345 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -568.674810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.674810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.033871 (E_RNA) where: Base-Base interactions energy: -427.945 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.716 local terms energy: -140.648087 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -516.352273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.352273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.810335 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -141.900 Base-Backbone interact. energy: 2.876 local terms energy: -141.001146 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -38.001 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: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -500.408160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.408160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.648250 (E_RNA) where: Base-Base interactions energy: -371.248 where: short stacking energy: -133.000 Base-Backbone interact. energy: 0.229 local terms energy: -132.629902 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -503.463089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.463089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.929878 (E_RNA) where: Base-Base interactions energy: -386.450 where: short stacking energy: -135.147 Base-Backbone interact. energy: 1.934 local terms energy: -121.414413 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -514.756263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.756263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.126601 (E_RNA) where: Base-Base interactions energy: -374.963 where: short stacking energy: -140.431 Base-Backbone interact. energy: 4.487 local terms energy: -144.650557 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -484.472417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.472417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.001247 (E_RNA) where: Base-Base interactions energy: -365.990 where: short stacking energy: -136.233 Base-Backbone interact. energy: 0.124 local terms energy: -122.135191 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -427.211949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.211949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.152577 (E_RNA) where: Base-Base interactions energy: -319.893 where: short stacking energy: -123.467 Base-Backbone interact. energy: -1.124 local terms energy: -117.135575 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 10.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -597.344493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.344493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.662790 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.001 local terms energy: -159.915724 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.318 (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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -589.144598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.144598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.563580 (E_RNA) where: Base-Base interactions energy: -435.690 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.025 local terms energy: -153.848235 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -51.357 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: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -572.286282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.511736 (E_RNA) where: Base-Base interactions energy: -419.160 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.963 local terms energy: -152.388726 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -557.911488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.911488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.727741 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.278 local terms energy: -136.989295 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -50.622 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: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -521.207754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.207754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.143929 (E_RNA) where: Base-Base interactions energy: -374.292 where: short stacking energy: -137.848 Base-Backbone interact. energy: 1.567 local terms energy: -149.419400 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -38.767 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: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -508.924018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.924018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.006577 (E_RNA) where: Base-Base interactions energy: -381.318 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.295 local terms energy: -128.393743 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -512.978291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.978291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.735175 (E_RNA) where: Base-Base interactions energy: -384.143 where: short stacking energy: -141.516 Base-Backbone interact. energy: -0.272 local terms energy: -129.320124 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -488.043194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.043194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.539916 (E_RNA) where: Base-Base interactions energy: -362.795 where: short stacking energy: -132.361 Base-Backbone interact. energy: 1.690 local terms energy: -128.434719 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -467.672197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.672197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.775507 (E_RNA) where: Base-Base interactions energy: -346.087 where: short stacking energy: -124.012 Base-Backbone interact. energy: 2.275 local terms energy: -126.963606 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -438.442675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.442675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.092521 (E_RNA) where: Base-Base interactions energy: -342.246 where: short stacking energy: -133.873 Base-Backbone interact. energy: 3.362 local terms energy: -114.208712 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 14.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -595.940461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.940461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.109721 (E_RNA) where: Base-Base interactions energy: -431.929 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.000 local terms energy: -164.180748 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -587.925258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.925258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.487548 (E_RNA) where: Base-Base interactions energy: -430.801 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.303 local terms energy: -157.384028 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -49.844 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: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -567.946491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.946491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.314330 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.339 local terms energy: -149.220534 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -564.048093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.048093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.290947 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.332 local terms energy: -157.595444 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -526.457712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.457712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.153552 (E_RNA) where: Base-Base interactions energy: -387.354 where: short stacking energy: -151.102 Base-Backbone interact. energy: -0.803 local terms energy: -140.997067 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -513.780357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.780357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.830079 (E_RNA) where: Base-Base interactions energy: -385.634 where: short stacking energy: -138.213 Base-Backbone interact. energy: 0.626 local terms energy: -129.822021 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -525.083667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.083667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.665342 (E_RNA) where: Base-Base interactions energy: -397.477 where: short stacking energy: -147.267 Base-Backbone interact. energy: 0.357 local terms energy: -129.545934 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -487.190720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.190720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.456940 (E_RNA) where: Base-Base interactions energy: -363.121 where: short stacking energy: -139.080 Base-Backbone interact. energy: 0.005 local terms energy: -129.341205 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -461.490047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.490047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.631803 (E_RNA) where: Base-Base interactions energy: -356.009 where: short stacking energy: -127.826 Base-Backbone interact. energy: -1.136 local terms energy: -109.486730 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -431.471274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.471274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.173557 (E_RNA) where: Base-Base interactions energy: -341.221 where: short stacking energy: -126.271 Base-Backbone interact. energy: -1.520 local terms energy: -96.432619 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -599.230915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.230915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.297301 (E_RNA) where: Base-Base interactions energy: -445.683 where: short stacking energy: -177.550 Base-Backbone interact. energy: -0.000 local terms energy: -153.614190 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -580.638397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.638397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299421 (E_RNA) where: Base-Base interactions energy: -417.880 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.217 local terms energy: -163.203007 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -46.567 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -567.978934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.978934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785599 (E_RNA) where: Base-Base interactions energy: -408.683 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.006 local terms energy: -160.134440 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -567.701812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962051 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.098 local terms energy: -144.020282 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -518.466084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.466084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.674278 (E_RNA) where: Base-Base interactions energy: -387.594 where: short stacking energy: -142.243 Base-Backbone interact. energy: 1.401 local terms energy: -134.481310 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -37.567 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: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -524.324983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.324983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.121743 (E_RNA) where: Base-Base interactions energy: -388.667 where: short stacking energy: -146.641 Base-Backbone interact. energy: -1.014 local terms energy: -135.440427 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -523.877236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.877236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.278345 (E_RNA) where: Base-Base interactions energy: -389.387 where: short stacking energy: -145.832 Base-Backbone interact. energy: -0.860 local terms energy: -135.030651 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -40.457 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: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -492.169641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.169641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.516400 (E_RNA) where: Base-Base interactions energy: -373.723 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.661 local terms energy: -119.132604 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -39.495 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: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -454.826479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.826479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.399830 (E_RNA) where: Base-Base interactions energy: -343.943 where: short stacking energy: -131.640 Base-Backbone interact. energy: -0.909 local terms energy: -120.547520 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 10.573 (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: 54 Temperature: 1.350000 Total energy: -434.911040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.911040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.019395 (E_RNA) where: Base-Base interactions energy: -324.659 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.423 local terms energy: -119.936703 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 10.108 (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: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -603.257234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.257234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.440969 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.300 local terms energy: -166.302575 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.842 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -590.383362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.383362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.698006 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.323 local terms energy: -166.906498 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -573.889639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.889639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.180844 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.010 local terms energy: -150.207527 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -565.348879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.348879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.422408 (E_RNA) where: Base-Base interactions energy: -414.889 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.478 local terms energy: -151.055865 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -48.710 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: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -504.210994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.210994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.172201 (E_RNA) where: Base-Base interactions energy: -368.812 where: short stacking energy: -134.444 Base-Backbone interact. energy: 1.954 local terms energy: -139.314145 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -518.455657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.455657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.323299 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -138.845 Base-Backbone interact. energy: 7.486 local terms energy: -138.866388 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -39.061 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -500.127994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.127994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.682477 (E_RNA) where: Base-Base interactions energy: -366.231 where: short stacking energy: -134.578 Base-Backbone interact. energy: -0.165 local terms energy: -134.286778 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -501.458948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.458948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.447112 (E_RNA) where: Base-Base interactions energy: -370.403 where: short stacking energy: -137.351 Base-Backbone interact. energy: -0.352 local terms energy: -132.692075 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -428.603698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.603698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.971607 (E_RNA) where: Base-Base interactions energy: -308.885 where: short stacking energy: -109.956 Base-Backbone interact. energy: -1.249 local terms energy: -124.838526 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -442.888601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.888601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.712294 (E_RNA) where: Base-Base interactions energy: -330.386 where: short stacking energy: -118.874 Base-Backbone interact. energy: -0.272 local terms energy: -121.054259 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 8.824 (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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -596.264854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.264854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.479443 (E_RNA) where: Base-Base interactions energy: -439.270 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.577 local terms energy: -156.632559 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -589.446929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.446929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.464186 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.002 local terms energy: -157.866131 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -579.125493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.125493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.551509 (E_RNA) where: Base-Base interactions energy: -423.123 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.305 local terms energy: -159.284795 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -570.864555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.864555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.452914 (E_RNA) where: Base-Base interactions energy: -413.788 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.240 local terms energy: -157.424758 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -50.722 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: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -517.096701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.096701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.396183 (E_RNA) where: Base-Base interactions energy: -381.151 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.706 local terms energy: -136.539252 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -37.688 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: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -506.358498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.358498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.031120 (E_RNA) where: Base-Base interactions energy: -368.384 where: short stacking energy: -136.662 Base-Backbone interact. energy: 2.946 local terms energy: -141.592303 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -35.018 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: 56 Temperature: 1.200000 Total energy: -513.947608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.947608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.463687 (E_RNA) where: Base-Base interactions energy: -386.632 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.222 local terms energy: -133.609558 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -501.256083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.256083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.806404 (E_RNA) where: Base-Base interactions energy: -384.049 where: short stacking energy: -142.260 Base-Backbone interact. energy: 0.691 local terms energy: -118.448379 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -452.284794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.284794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.861093 (E_RNA) where: Base-Base interactions energy: -335.515 where: short stacking energy: -124.148 Base-Backbone interact. energy: 2.684 local terms energy: -123.030333 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -415.634924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.634924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.781794 (E_RNA) where: Base-Base interactions energy: -320.740 where: short stacking energy: -124.623 Base-Backbone interact. energy: -2.016 local terms energy: -107.026386 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 14.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -600.507900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.507900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.141484 (E_RNA) where: Base-Base interactions energy: -433.877 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.123 local terms energy: -167.140921 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -49.617 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: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -590.153483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.153483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.604528 (E_RNA) where: Base-Base interactions energy: -424.686 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.042 local terms energy: -165.875955 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.093 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: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -592.879695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.879695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215487 (E_RNA) where: Base-Base interactions energy: -422.425 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.001 local terms energy: -170.789054 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -572.786135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.786135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.329125 (E_RNA) where: Base-Base interactions energy: -413.768 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.006 local terms energy: -159.615889 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -521.335105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.335105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.904475 (E_RNA) where: Base-Base interactions energy: -385.927 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.404 local terms energy: -136.572954 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -518.546119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.546119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.195763 (E_RNA) where: Base-Base interactions energy: -376.803 where: short stacking energy: -144.292 Base-Backbone interact. energy: -0.238 local terms energy: -147.154683 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -500.835090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.835090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.532683 (E_RNA) where: Base-Base interactions energy: -371.524 where: short stacking energy: -137.592 Base-Backbone interact. energy: -0.147 local terms energy: -133.861773 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -467.437842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.437842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.546701 (E_RNA) where: Base-Base interactions energy: -351.586 where: short stacking energy: -124.353 Base-Backbone interact. energy: -0.393 local terms energy: -118.566982 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -485.953603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.953603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.074136 (E_RNA) where: Base-Base interactions energy: -370.403 where: short stacking energy: -141.732 Base-Backbone interact. energy: 0.533 local terms energy: -118.203452 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -426.114301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.114301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.469866 (E_RNA) where: Base-Base interactions energy: -311.799 where: short stacking energy: -106.784 Base-Backbone interact. energy: -1.033 local terms energy: -119.637900 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -593.108816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.108816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.638813 (E_RNA) where: Base-Base interactions energy: -433.216 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.032 local terms energy: -160.704574 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -591.604255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.604255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.976343 (E_RNA) where: Base-Base interactions energy: -420.950 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.291 local terms energy: -170.735553 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -594.764137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.764137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.280560 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.126 local terms energy: -161.725855 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -573.115290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.115290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.567254 (E_RNA) where: Base-Base interactions energy: -426.305 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.004 local terms energy: -147.258308 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -50.027 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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -522.768148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.768148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.430379 (E_RNA) where: Base-Base interactions energy: -390.469 where: short stacking energy: -140.024 Base-Backbone interact. energy: 0.398 local terms energy: -133.359189 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -37.460 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: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -522.858327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.858327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.172488 (E_RNA) where: Base-Base interactions energy: -380.995 where: short stacking energy: -133.845 Base-Backbone interact. energy: -0.944 local terms energy: -142.233255 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -475.353499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.353499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.873359 (E_RNA) where: Base-Base interactions energy: -345.170 where: short stacking energy: -120.517 Base-Backbone interact. energy: -0.867 local terms energy: -134.837302 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 5.520 (S_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: 58 Temperature: 1.250000 Total energy: -492.470469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.470469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.603670 (E_RNA) where: Base-Base interactions energy: -353.745 where: short stacking energy: -136.320 Base-Backbone interact. energy: -0.162 local terms energy: -139.696673 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -38.185 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: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -490.974205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.974205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.334783 (E_RNA) where: Base-Base interactions energy: -374.519 where: short stacking energy: -139.952 Base-Backbone interact. energy: -0.581 local terms energy: -118.235199 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -423.768230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.768230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.181721 (E_RNA) where: Base-Base interactions energy: -311.578 where: short stacking energy: -119.735 Base-Backbone interact. energy: -0.896 local terms energy: -125.707346 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 14.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -596.910731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.910731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.132892 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.009 local terms energy: -163.235366 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -587.513754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.513754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.242226 (E_RNA) where: Base-Base interactions energy: -429.891 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.001 local terms energy: -158.350844 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -50.008 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: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -584.381412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.381412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.746431 (E_RNA) where: Base-Base interactions energy: -429.714 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.001 local terms energy: -155.031909 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -583.421792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.421792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.581886 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.002 local terms energy: -158.111198 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -512.872822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.872822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.349908 (E_RNA) where: Base-Base interactions energy: -363.761 where: short stacking energy: -132.708 Base-Backbone interact. energy: -0.361 local terms energy: -149.227650 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -519.046985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.046985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.757077 (E_RNA) where: Base-Base interactions energy: -385.603 where: short stacking energy: -141.075 Base-Backbone interact. energy: 0.252 local terms energy: -134.406104 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -38.138 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: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -475.769130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.769130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.188240 (E_RNA) where: Base-Base interactions energy: -359.141 where: short stacking energy: -131.087 Base-Backbone interact. energy: 1.000 local terms energy: -125.047647 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -491.792597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.792597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.299882 (E_RNA) where: Base-Base interactions energy: -365.967 where: short stacking energy: -136.598 Base-Backbone interact. energy: 1.488 local terms energy: -128.820584 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -484.251002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.251002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.349635 (E_RNA) where: Base-Base interactions energy: -369.623 where: short stacking energy: -135.454 Base-Backbone interact. energy: 0.714 local terms energy: -117.440975 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -422.496496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.496496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.256205 (E_RNA) where: Base-Base interactions energy: -317.285 where: short stacking energy: -117.260 Base-Backbone interact. energy: -1.311 local terms energy: -112.659812 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 8.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -597.610264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.610264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.922685 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.000 local terms energy: -164.068256 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -587.389012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.389012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.250714 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.005 local terms energy: -163.650201 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -51.302 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: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -594.743481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.743481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.067768 (E_RNA) where: Base-Base interactions energy: -431.610 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.001 local terms energy: -163.456222 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -582.445610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.445610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.737595 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.062 local terms energy: -157.952860 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -515.537164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.537164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.343023 (E_RNA) where: Base-Base interactions energy: -381.751 where: short stacking energy: -144.540 Base-Backbone interact. energy: -1.369 local terms energy: -138.222979 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 5.806 (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: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -514.671693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.671693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.325079 (E_RNA) where: Base-Base interactions energy: -384.682 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.842 local terms energy: -130.800803 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 1.653 (S_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: 60 Temperature: 1.200000 Total energy: -503.671218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.671218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.348245 (E_RNA) where: Base-Base interactions energy: -373.751 where: short stacking energy: -139.563 Base-Backbone interact. energy: 0.567 local terms energy: -132.164276 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -37.643 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -459.526397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.526397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.478136 (E_RNA) where: Base-Base interactions energy: -338.497 where: short stacking energy: -115.195 Base-Backbone interact. energy: -0.503 local terms energy: -124.477732 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 3.952 (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: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -479.800700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.800700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.706249 (E_RNA) where: Base-Base interactions energy: -356.647 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.217 local terms energy: -124.842151 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -35.618 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: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -401.415169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.415169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.221105 (E_RNA) where: Base-Base interactions energy: -304.522 where: short stacking energy: -108.644 Base-Backbone interact. energy: -0.311 local terms energy: -102.388009 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -0.064 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 5.806 (S_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: 61 Temperature: 0.900000 Total energy: -599.285602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.285602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.407763 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.242 local terms energy: -168.977938 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -586.755252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.755252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.297928 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.063 local terms energy: -162.770569 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -51.337 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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -591.016455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.016455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.502902 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.402 local terms energy: -167.085375 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -52.495 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -582.920180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.920180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.185729 (E_RNA) where: Base-Base interactions energy: -423.484 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.034 local terms energy: -159.667286 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -48.517 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: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -530.825727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.825727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.922173 (E_RNA) where: Base-Base interactions energy: -393.312 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.875 local terms energy: -137.735908 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -518.033142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.033142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.386587 (E_RNA) where: Base-Base interactions energy: -387.910 where: short stacking energy: -145.012 Base-Backbone interact. energy: 0.080 local terms energy: -130.557460 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -37.263 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: 61 Temperature: 1.200000 Total energy: -493.254273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.254273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.247255 (E_RNA) where: Base-Base interactions energy: -359.500 where: short stacking energy: -131.138 Base-Backbone interact. energy: -0.555 local terms energy: -135.191819 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -493.656163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.656163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.785547 (E_RNA) where: Base-Base interactions energy: -376.120 where: short stacking energy: -147.386 Base-Backbone interact. energy: 0.600 local terms energy: -123.266221 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -445.563323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.563323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.943543 (E_RNA) where: Base-Base interactions energy: -343.575 where: short stacking energy: -126.725 Base-Backbone interact. energy: 0.001 local terms energy: -112.369240 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 10.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -418.508299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.508299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.051183 (E_RNA) where: Base-Base interactions energy: -310.076 where: short stacking energy: -104.542 Base-Backbone interact. energy: -1.326 local terms energy: -111.648738 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -593.953274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.953274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.216653 (E_RNA) where: Base-Base interactions energy: -443.859 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.006 local terms energy: -150.351490 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -51.403 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: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -592.478046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.066675 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.025 local terms energy: -161.322784 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.781 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: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -586.873236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.873236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.403323 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.000 local terms energy: -161.849815 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -48.268 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: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -571.945250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.945250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.750408 (E_RNA) where: Base-Base interactions energy: -414.262 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.041 local terms energy: -158.446936 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -538.001535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.001535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.023550 (E_RNA) where: Base-Base interactions energy: -393.639 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.181 local terms energy: -146.792791 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -514.073769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.073769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.862315 (E_RNA) where: Base-Base interactions energy: -374.987 where: short stacking energy: -137.564 Base-Backbone interact. energy: -1.444 local terms energy: -140.431062 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -505.027308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.027308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.928205 (E_RNA) where: Base-Base interactions energy: -374.735 where: short stacking energy: -141.085 Base-Backbone interact. energy: -1.334 local terms energy: -131.859080 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -489.896629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.896629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.263518 (E_RNA) where: Base-Base interactions energy: -365.305 where: short stacking energy: -139.175 Base-Backbone interact. energy: 0.249 local terms energy: -128.207851 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 3.367 (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: 62 Temperature: 1.300000 Total energy: -450.973007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.973007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.984469 (E_RNA) where: Base-Base interactions energy: -333.055 where: short stacking energy: -127.263 Base-Backbone interact. energy: 2.452 local terms energy: -129.381304 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 9.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -417.655731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.655731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.564178 (E_RNA) where: Base-Base interactions energy: -320.051 where: short stacking energy: -124.882 Base-Backbone interact. energy: -1.313 local terms energy: -107.200282 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 10.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -597.169483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.169483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.624153 (E_RNA) where: Base-Base interactions energy: -445.872 where: short stacking energy: -175.351 Base-Backbone interact. energy: -0.003 local terms energy: -151.748918 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -584.723924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.723924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.355465 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.622 local terms energy: -158.899879 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -591.673496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.673496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.319909 (E_RNA) where: Base-Base interactions energy: -433.256 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.128 local terms energy: -158.936173 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -47.844 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: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -576.491097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.491097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.847980 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.005 local terms energy: -153.864598 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -523.206045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.206045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.674215 (E_RNA) where: Base-Base interactions energy: -384.687 where: short stacking energy: -139.735 Base-Backbone interact. energy: 1.962 local terms energy: -141.948637 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -36.958 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: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -510.066480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.066480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.152737 (E_RNA) where: Base-Base interactions energy: -375.346 where: short stacking energy: -136.880 Base-Backbone interact. energy: -0.162 local terms energy: -137.645476 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -36.749 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: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -492.539133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.539133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.783409 (E_RNA) where: Base-Base interactions energy: -376.087 where: short stacking energy: -137.635 Base-Backbone interact. energy: 1.607 local terms energy: -122.302975 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -37.861 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: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -435.908978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.908978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.262828 (E_RNA) where: Base-Base interactions energy: -336.735 where: short stacking energy: -125.718 Base-Backbone interact. energy: -0.516 local terms energy: -113.011467 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 14.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -481.241351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.241351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.863760 (E_RNA) where: Base-Base interactions energy: -341.395 where: short stacking energy: -125.982 Base-Backbone interact. energy: 1.707 local terms energy: -143.175538 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -37.887 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: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -418.415160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.415160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.459832 (E_RNA) where: Base-Base interactions energy: -330.942 where: short stacking energy: -124.979 Base-Backbone interact. energy: -1.068 local terms energy: -96.450369 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -1.109 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 10.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -596.339875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.339875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.415283 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.004 local terms energy: -162.314802 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -584.666764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.666764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.965360 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.241 local terms energy: -161.882781 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -579.459937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.459937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.133983 (E_RNA) where: Base-Base interactions energy: -429.671 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.001 local terms energy: -150.461447 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.124 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: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -574.713947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.713947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931216 (E_RNA) where: Base-Base interactions energy: -426.765 where: short stacking energy: -159.725 Base-Backbone interact. energy: 0.871 local terms energy: -149.037413 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -507.481046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.481046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.484811 (E_RNA) where: Base-Base interactions energy: -369.742 where: short stacking energy: -139.311 Base-Backbone interact. energy: 1.993 local terms energy: -143.735745 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -499.954851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.954851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.099131 (E_RNA) where: Base-Base interactions energy: -366.079 where: short stacking energy: -133.309 Base-Backbone interact. energy: 0.046 local terms energy: -135.066498 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -36.652 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: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -488.722248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.722248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.481626 (E_RNA) where: Base-Base interactions energy: -378.263 where: short stacking energy: -137.080 Base-Backbone interact. energy: 2.025 local terms energy: -118.481818 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -493.015826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.015826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.415278 (E_RNA) where: Base-Base interactions energy: -359.673 where: short stacking energy: -132.947 Base-Backbone interact. energy: -1.235 local terms energy: -135.507274 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -37.911 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: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -476.915464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.915464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.133219 (E_RNA) where: Base-Base interactions energy: -360.236 where: short stacking energy: -124.270 Base-Backbone interact. energy: 1.408 local terms energy: -121.305595 where: bonds (distance) C4'-P energy: -8.631 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -431.150797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.150797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.195363 (E_RNA) where: Base-Base interactions energy: -322.416 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.795 local terms energy: -113.984084 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -597.664685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.664685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.779623 (E_RNA) where: Base-Base interactions energy: -434.726 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.002 local terms energy: -163.052244 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -586.861174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.861174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.175555 (E_RNA) where: Base-Base interactions energy: -431.443 where: short stacking energy: -161.555 Base-Backbone interact. energy: 1.065 local terms energy: -156.797979 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -589.951430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.951430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.140285 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.001 local terms energy: -160.455962 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -584.544460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.544460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.703698 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.004 local terms energy: -162.253015 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -49.173 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: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -507.658310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.658310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.363098 (E_RNA) where: Base-Base interactions energy: -368.552 where: short stacking energy: -139.004 Base-Backbone interact. energy: 3.397 local terms energy: -147.207668 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 4.705 (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: 65 Temperature: 1.150000 Total energy: -514.391181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.391181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.478575 (E_RNA) where: Base-Base interactions energy: -391.907 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.127 local terms energy: -123.851999 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -497.944178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.944178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.624701 (E_RNA) where: Base-Base interactions energy: -366.655 where: short stacking energy: -134.008 Base-Backbone interact. energy: -0.445 local terms energy: -135.059552 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -494.723782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.723782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.261486 (E_RNA) where: Base-Base interactions energy: -363.258 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.044 local terms energy: -137.959222 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -461.667981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.667981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.427186 (E_RNA) where: Base-Base interactions energy: -357.117 where: short stacking energy: -125.542 Base-Backbone interact. energy: 1.214 local terms energy: -108.524539 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -401.694444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.694444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.078145 (E_RNA) where: Base-Base interactions energy: -300.822 where: short stacking energy: -113.504 Base-Backbone interact. energy: -0.559 local terms energy: -108.697666 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 8.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -593.230013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.230013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.974537 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.008 local terms energy: -159.817076 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.818 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: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -582.007347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.007347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.128686 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.046 local terms energy: -156.761326 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -583.438406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.438406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.806688 (E_RNA) where: Base-Base interactions energy: -429.760 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.008 local terms energy: -154.038807 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -580.911169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.911169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.257236 (E_RNA) where: Base-Base interactions energy: -425.411 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.001 local terms energy: -155.845464 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -515.470250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.470250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.025418 (E_RNA) where: Base-Base interactions energy: -372.380 where: short stacking energy: -136.888 Base-Backbone interact. energy: -0.146 local terms energy: -144.499827 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -504.081089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.081089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.091487 (E_RNA) where: Base-Base interactions energy: -374.016 where: short stacking energy: -135.609 Base-Backbone interact. energy: 1.282 local terms energy: -135.357405 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -504.976210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.976210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.514841 (E_RNA) where: Base-Base interactions energy: -377.198 where: short stacking energy: -136.722 Base-Backbone interact. energy: -1.107 local terms energy: -129.210240 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -37.435 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: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -488.375292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.375292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.367842 (E_RNA) where: Base-Base interactions energy: -364.339 where: short stacking energy: -136.555 Base-Backbone interact. energy: -0.202 local terms energy: -125.909079 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 1.993 (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: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -485.934488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.934488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.381000 (E_RNA) where: Base-Base interactions energy: -361.933 where: short stacking energy: -136.765 Base-Backbone interact. energy: 2.348 local terms energy: -128.795814 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -399.121326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.121326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.988237 (E_RNA) where: Base-Base interactions energy: -311.141 where: short stacking energy: -116.335 Base-Backbone interact. energy: -0.802 local terms energy: -101.045473 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 13.867 (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: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -593.403329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.403329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.478235 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.000 local terms energy: -153.137994 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -48.647 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: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -586.896461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.896461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.313320 (E_RNA) where: Base-Base interactions energy: -431.045 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.008 local terms energy: -156.408678 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -588.216716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.216716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.549540 (E_RNA) where: Base-Base interactions energy: -435.871 where: short stacking energy: -169.639 Base-Backbone interact. energy: 0.304 local terms energy: -152.981946 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -49.338 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -588.350661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.350661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.480825 (E_RNA) where: Base-Base interactions energy: -429.294 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.000 local terms energy: -159.186728 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -531.760862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.760862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.298134 (E_RNA) where: Base-Base interactions energy: -395.499 where: short stacking energy: -148.799 Base-Backbone interact. energy: 1.525 local terms energy: -138.323650 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -515.188677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.188677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.714534 (E_RNA) where: Base-Base interactions energy: -375.213 where: short stacking energy: -139.943 Base-Backbone interact. energy: -1.151 local terms energy: -140.350640 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -509.007396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.007396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.190791 (E_RNA) where: Base-Base interactions energy: -373.299 where: short stacking energy: -132.742 Base-Backbone interact. energy: -0.633 local terms energy: -136.258020 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -485.157391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.157391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.527627 (E_RNA) where: Base-Base interactions energy: -362.916 where: short stacking energy: -129.268 Base-Backbone interact. energy: -0.925 local terms energy: -128.686651 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 7.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -491.064285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.064285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.309057 (E_RNA) where: Base-Base interactions energy: -373.035 where: short stacking energy: -135.205 Base-Backbone interact. energy: 2.508 local terms energy: -121.781997 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -409.699421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.699421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.970017 (E_RNA) where: Base-Base interactions energy: -301.407 where: short stacking energy: -110.828 Base-Backbone interact. energy: -1.286 local terms energy: -121.277074 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 14.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -593.317437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.317437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.562334 (E_RNA) where: Base-Base interactions energy: -429.502 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.006 local terms energy: -164.054374 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -583.970049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.970049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.117844 (E_RNA) where: Base-Base interactions energy: -436.151 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.002 local terms energy: -147.965345 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -49.184 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -583.770629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.770629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.009541 (E_RNA) where: Base-Base interactions energy: -433.674 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.042 local terms energy: -150.293826 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -576.309578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.309578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.628586 (E_RNA) where: Base-Base interactions energy: -428.916 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.003 local terms energy: -147.709955 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -529.760529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.760529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.379331 (E_RNA) where: Base-Base interactions energy: -390.018 where: short stacking energy: -139.563 Base-Backbone interact. energy: 2.854 local terms energy: -146.214574 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -524.066358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.066358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.592084 (E_RNA) where: Base-Base interactions energy: -381.840 where: short stacking energy: -142.709 Base-Backbone interact. energy: 0.860 local terms energy: -145.720827 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -487.069192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.069192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.763080 (E_RNA) where: Base-Base interactions energy: -359.504 where: short stacking energy: -132.282 Base-Backbone interact. energy: -0.066 local terms energy: -132.193654 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -493.180695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.180695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.816656 (E_RNA) where: Base-Base interactions energy: -370.318 where: short stacking energy: -133.863 Base-Backbone interact. energy: 2.449 local terms energy: -127.947787 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -33.194 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: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -480.119257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.119257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.216964 (E_RNA) where: Base-Base interactions energy: -351.711 where: short stacking energy: -142.003 Base-Backbone interact. energy: -0.079 local terms energy: -131.427838 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -407.447445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.447445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.161278 (E_RNA) where: Base-Base interactions energy: -307.107 where: short stacking energy: -118.385 Base-Backbone interact. energy: -0.262 local terms energy: -114.792583 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 14.714 (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: 69 Temperature: 0.900000 Total energy: -598.846731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.846731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.353485 (E_RNA) where: Base-Base interactions energy: -437.699 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.001 local terms energy: -161.652913 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -48.460 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -581.907155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.907155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990840 (E_RNA) where: Base-Base interactions energy: -428.801 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.578 local terms energy: -152.612554 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -586.215357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.215357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.559882 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -162.136 Base-Backbone interact. energy: 1.092 local terms energy: -167.044621 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -48.862 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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -580.598677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.598677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.725106 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.784 local terms energy: -154.475477 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -535.026322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.026322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.972871 (E_RNA) where: Base-Base interactions energy: -396.203 where: short stacking energy: -150.035 Base-Backbone interact. energy: 1.531 local terms energy: -143.301418 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 2.947 (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: 69 Temperature: 1.150000 Total energy: -508.586470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.586470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.882027 (E_RNA) where: Base-Base interactions energy: -374.769 where: short stacking energy: -145.938 Base-Backbone interact. energy: 3.768 local terms energy: -140.793934 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -493.301686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.301686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.027106 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -138.476 Base-Backbone interact. energy: -1.395 local terms energy: -123.225134 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -493.329408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.329408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.300423 (E_RNA) where: Base-Base interactions energy: -374.410 where: short stacking energy: -140.586 Base-Backbone interact. energy: 0.349 local terms energy: -120.239359 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -484.433744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.433744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.263649 (E_RNA) where: Base-Base interactions energy: -368.640 where: short stacking energy: -136.273 Base-Backbone interact. energy: 2.320 local terms energy: -122.943511 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -435.188389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.188389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.234608 (E_RNA) where: Base-Base interactions energy: -330.697 where: short stacking energy: -123.546 Base-Backbone interact. energy: 0.166 local terms energy: -110.703672 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 6.046 (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: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -592.155544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.155544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304709 (E_RNA) where: Base-Base interactions energy: -439.060 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.004 local terms energy: -153.240997 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -51.666 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: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -590.819469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.819469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.329791 (E_RNA) where: Base-Base interactions energy: -439.394 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.003 local terms energy: -151.932935 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -585.170356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.170356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.411564 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.003 local terms energy: -162.112696 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -50.261 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -581.001924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.001924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.435918 (E_RNA) where: Base-Base interactions energy: -432.736 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.122 local terms energy: -148.578387 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.039 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: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -530.310576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.310576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.717469 (E_RNA) where: Base-Base interactions energy: -394.310 where: short stacking energy: -145.787 Base-Backbone interact. energy: 1.529 local terms energy: -137.936148 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -503.900159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.900159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.192885 (E_RNA) where: Base-Base interactions energy: -370.460 where: short stacking energy: -143.846 Base-Backbone interact. energy: -0.558 local terms energy: -135.885490 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -511.528730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.528730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.226512 (E_RNA) where: Base-Base interactions energy: -382.736 where: short stacking energy: -140.530 Base-Backbone interact. energy: 1.690 local terms energy: -133.180317 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -484.052449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.052449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.439338 (E_RNA) where: Base-Base interactions energy: -368.968 where: short stacking energy: -135.711 Base-Backbone interact. energy: -0.533 local terms energy: -121.937910 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -490.595378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.595378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.296961 (E_RNA) where: Base-Base interactions energy: -366.811 where: short stacking energy: -135.275 Base-Backbone interact. energy: -0.805 local terms energy: -123.680856 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -422.634693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.634693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.946066 (E_RNA) where: Base-Base interactions energy: -315.931 where: short stacking energy: -115.785 Base-Backbone interact. energy: -1.135 local terms energy: -114.879236 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -600.971718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.971718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063758 (E_RNA) where: Base-Base interactions energy: -435.701 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.001 local terms energy: -165.362217 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -586.130550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.130550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.428046 (E_RNA) where: Base-Base interactions energy: -428.875 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.239 local terms energy: -157.354215 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -590.351124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.351124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.516216 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.001 local terms energy: -161.733215 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -582.763999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.763999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.110716 (E_RNA) where: Base-Base interactions energy: -424.995 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.010 local terms energy: -158.106389 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -48.244 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: 71 Temperature: 1.100000 Total energy: -530.100011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.100011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.758028 (E_RNA) where: Base-Base interactions energy: -399.556 where: short stacking energy: -144.066 Base-Backbone interact. energy: -0.145 local terms energy: -131.056410 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -40.153 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: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -507.403357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.403357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.463025 (E_RNA) where: Base-Base interactions energy: -374.331 where: short stacking energy: -130.611 Base-Backbone interact. energy: -0.070 local terms energy: -135.061974 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 2.060 (S_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: 71 Temperature: 1.200000 Total energy: -506.451964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.451964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.562037 (E_RNA) where: Base-Base interactions energy: -370.713 where: short stacking energy: -137.006 Base-Backbone interact. energy: 0.587 local terms energy: -141.436153 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -476.271459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.271459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.128361 (E_RNA) where: Base-Base interactions energy: -346.930 where: short stacking energy: -132.299 Base-Backbone interact. energy: 1.394 local terms energy: -136.592255 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 5.857 (S_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: 71 Temperature: 1.300000 Total energy: -439.143036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.143036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.984957 (E_RNA) where: Base-Base interactions energy: -341.626 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.743 local terms energy: -99.967587 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -431.131700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.131700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.635915 (E_RNA) where: Base-Base interactions energy: -325.426 where: short stacking energy: -123.608 Base-Backbone interact. energy: 1.393 local terms energy: -116.603523 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 9.504 (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: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -597.750990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.750990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.041898 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.049 local terms energy: -159.417724 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.273 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: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -595.060390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.060390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.138608 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.003 local terms energy: -157.918895 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -584.546467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.546467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.923976 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -172.977 Base-Backbone interact. energy: -0.003 local terms energy: -150.924250 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.796 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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -589.418869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.418869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.822214 (E_RNA) where: Base-Base interactions energy: -423.187 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.166 local terms energy: -166.469390 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -510.327369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.327369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.452770 (E_RNA) where: Base-Base interactions energy: -373.306 where: short stacking energy: -140.878 Base-Backbone interact. energy: -0.153 local terms energy: -137.993810 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -532.678884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.678884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.992366 (E_RNA) where: Base-Base interactions energy: -396.837 where: short stacking energy: -150.759 Base-Backbone interact. energy: -1.510 local terms energy: -138.645373 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -476.053569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.053569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.902725 (E_RNA) where: Base-Base interactions energy: -362.490 where: short stacking energy: -128.300 Base-Backbone interact. energy: -0.487 local terms energy: -120.925806 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 7.849 (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: 72 Temperature: 1.250000 Total energy: -501.250866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.250866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.106869 (E_RNA) where: Base-Base interactions energy: -369.300 where: short stacking energy: -138.016 Base-Backbone interact. energy: -0.659 local terms energy: -134.148238 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -459.206324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.206324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.065488 (E_RNA) where: Base-Base interactions energy: -352.874 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.026 local terms energy: -113.165132 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -465.925002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.925002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.381780 (E_RNA) where: Base-Base interactions energy: -346.740 where: short stacking energy: -122.084 Base-Backbone interact. energy: 1.253 local terms energy: -122.895342 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 2.457 (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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -599.490059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.490059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.943583 (E_RNA) where: Base-Base interactions energy: -441.881 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.001 local terms energy: -158.061473 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -49.767 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: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -596.686283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.686283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.833101 (E_RNA) where: Base-Base interactions energy: -436.973 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.198 local terms energy: -159.661429 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -589.614573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.614573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.877637 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.122 local terms energy: -159.055561 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -49.929 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -580.627749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.627749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.896429 (E_RNA) where: Base-Base interactions energy: -421.998 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.005 local terms energy: -158.893322 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -505.058006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.058006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.165881 (E_RNA) where: Base-Base interactions energy: -375.215 where: short stacking energy: -139.557 Base-Backbone interact. energy: 4.480 local terms energy: -136.430393 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 2.108 (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: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -540.913706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.913706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.310918 (E_RNA) where: Base-Base interactions energy: -415.498 where: short stacking energy: -155.546 Base-Backbone interact. energy: 2.275 local terms energy: -128.088540 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -501.465448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.465448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.504635 (E_RNA) where: Base-Base interactions energy: -367.032 where: short stacking energy: -127.023 Base-Backbone interact. energy: -0.816 local terms energy: -135.656329 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -39.699 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: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -504.893045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.893045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.329272 (E_RNA) where: Base-Base interactions energy: -373.321 where: short stacking energy: -133.575 Base-Backbone interact. energy: 0.852 local terms energy: -135.859907 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -421.807390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.807390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.908105 (E_RNA) where: Base-Base interactions energy: -320.595 where: short stacking energy: -124.181 Base-Backbone interact. energy: -0.564 local terms energy: -115.748538 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 15.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -470.289001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.289001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.938062 (E_RNA) where: Base-Base interactions energy: -365.387 where: short stacking energy: -131.566 Base-Backbone interact. energy: 1.538 local terms energy: -113.089497 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -599.220450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.220450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.300922 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.000 local terms energy: -168.749535 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -592.730255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.730255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.062023 (E_RNA) where: Base-Base interactions energy: -428.490 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.005 local terms energy: -164.567303 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -591.388301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.388301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496736 (E_RNA) where: Base-Base interactions energy: -429.875 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.043 local terms energy: -161.578564 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -578.695308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.695308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.428738 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.001 local terms energy: -149.585823 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.880 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: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -532.254102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.254102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.337772 (E_RNA) where: Base-Base interactions energy: -382.793 where: short stacking energy: -142.117 Base-Backbone interact. energy: 0.883 local terms energy: -152.428136 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -508.036374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.036374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.736603 (E_RNA) where: Base-Base interactions energy: -376.431 where: short stacking energy: -144.853 Base-Backbone interact. energy: 2.941 local terms energy: -136.246876 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -516.418316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.418316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.007121 (E_RNA) where: Base-Base interactions energy: -378.505 where: short stacking energy: -143.573 Base-Backbone interact. energy: -0.057 local terms energy: -142.445318 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -469.933574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.933574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.666975 (E_RNA) where: Base-Base interactions energy: -351.738 where: short stacking energy: -122.084 Base-Backbone interact. energy: 0.952 local terms energy: -121.881337 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -34.621 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: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -453.567148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.567148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.158652 (E_RNA) where: Base-Base interactions energy: -345.456 where: short stacking energy: -121.864 Base-Backbone interact. energy: 1.609 local terms energy: -114.312168 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -406.131569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.131569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.011470 (E_RNA) where: Base-Base interactions energy: -295.994 where: short stacking energy: -115.666 Base-Backbone interact. energy: -0.860 local terms energy: -117.157542 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 7.880 (S_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: -595.161299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.161299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.532501 (E_RNA) where: Base-Base interactions energy: -431.888 where: short stacking energy: -169.405 Base-Backbone interact. energy: 0.109 local terms energy: -163.754185 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -599.114415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.114415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.760024 (E_RNA) where: Base-Base interactions energy: -437.767 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.003 local terms energy: -162.095892 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -585.340501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.340501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.448579 (E_RNA) where: Base-Base interactions energy: -432.539 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.127 local terms energy: -152.782736 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -579.943898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.943898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.360916 (E_RNA) where: Base-Base interactions energy: -419.279 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.023 local terms energy: -161.059645 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.616 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: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -524.829318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.829318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.746959 (E_RNA) where: Base-Base interactions energy: -383.980 where: short stacking energy: -139.164 Base-Backbone interact. energy: 0.764 local terms energy: -144.530514 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -532.730769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.730769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.559293 (E_RNA) where: Base-Base interactions energy: -406.395 where: short stacking energy: -149.740 Base-Backbone interact. energy: 1.142 local terms energy: -128.305719 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -34.772 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: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -492.770709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.770709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.485917 (E_RNA) where: Base-Base interactions energy: -358.737 where: short stacking energy: -127.746 Base-Backbone interact. energy: -0.268 local terms energy: -134.480693 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -35.284 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: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -480.252029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.252029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.590813 (E_RNA) where: Base-Base interactions energy: -355.900 where: short stacking energy: -121.599 Base-Backbone interact. energy: 0.306 local terms energy: -125.996577 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -470.863878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.863878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.438135 (E_RNA) where: Base-Base interactions energy: -354.550 where: short stacking energy: -132.213 Base-Backbone interact. energy: -0.242 local terms energy: -121.596741 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -400.383066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.383066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.532921 (E_RNA) where: Base-Base interactions energy: -303.286 where: short stacking energy: -103.528 Base-Backbone interact. energy: 3.481 local terms energy: -108.728277 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 8.150 (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: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -593.872364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.872364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.165775 (E_RNA) where: Base-Base interactions energy: -430.894 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.001 local terms energy: -163.270714 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -589.950904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.950904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459499 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.002 local terms energy: -164.120365 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -49.835 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: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -582.567001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.567001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.952423 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.039 local terms energy: -157.153027 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -51.827 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: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -577.829814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.829814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.137111 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.001 local terms energy: -153.445323 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -510.470448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.470448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.156654 (E_RNA) where: Base-Base interactions energy: -385.362 where: short stacking energy: -142.702 Base-Backbone interact. energy: -1.147 local terms energy: -128.647323 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 4.686 (S_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: 76 Temperature: 1.150000 Total energy: -531.251046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.251046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.588249 (E_RNA) where: Base-Base interactions energy: -400.205 where: short stacking energy: -148.373 Base-Backbone interact. energy: -0.285 local terms energy: -131.098129 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -40.222 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: 76 Temperature: 1.200000 Total energy: -500.201291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.201291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.715893 (E_RNA) where: Base-Base interactions energy: -377.360 where: short stacking energy: -132.750 Base-Backbone interact. energy: 0.206 local terms energy: -124.561785 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -488.541718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.541718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.107132 (E_RNA) where: Base-Base interactions energy: -371.126 where: short stacking energy: -133.747 Base-Backbone interact. energy: 0.497 local terms energy: -118.477733 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -425.283700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.283700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.098817 (E_RNA) where: Base-Base interactions energy: -329.714 where: short stacking energy: -122.931 Base-Backbone interact. energy: 2.361 local terms energy: -108.745953 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 10.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -460.257246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.257246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.609537 (E_RNA) where: Base-Base interactions energy: -344.775 where: short stacking energy: -128.795 Base-Backbone interact. energy: -0.531 local terms energy: -122.032491 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -593.285215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.285215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.192858 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.000 local terms energy: -162.041766 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.518 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: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -591.246671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.246671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.431676 (E_RNA) where: Base-Base interactions energy: -432.996 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.002 local terms energy: -158.433744 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -48.141 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: 77 Temperature: 1.000000 Total energy: -582.840300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.840300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.078390 (E_RNA) where: Base-Base interactions energy: -417.003 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.001 local terms energy: -166.075221 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -49.551 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -573.602888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.602888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.078197 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.006 local terms energy: -157.155694 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -530.262222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.262222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.296307 (E_RNA) where: Base-Base interactions energy: -388.754 where: short stacking energy: -145.100 Base-Backbone interact. energy: 0.759 local terms energy: -143.301611 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -40.120 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: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -508.715865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.715865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.547844 (E_RNA) where: Base-Base interactions energy: -388.350 where: short stacking energy: -144.834 Base-Backbone interact. energy: -1.094 local terms energy: -120.103926 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -518.423703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.423703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.762200 (E_RNA) where: Base-Base interactions energy: -392.913 where: short stacking energy: -143.320 Base-Backbone interact. energy: -0.444 local terms energy: -125.404935 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -490.222053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.222053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.477251 (E_RNA) where: Base-Base interactions energy: -372.227 where: short stacking energy: -142.100 Base-Backbone interact. energy: -1.136 local terms energy: -123.114901 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 6.255 (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: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -435.824854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.824854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.544199 (E_RNA) where: Base-Base interactions energy: -326.039 where: short stacking energy: -109.161 Base-Backbone interact. energy: 3.003 local terms energy: -114.508074 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -468.990056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.990056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.978960 (E_RNA) where: Base-Base interactions energy: -345.673 where: short stacking energy: -132.233 Base-Backbone interact. energy: 0.830 local terms energy: -135.136514 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 10.989 (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: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -598.448883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.448883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488854 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.008 local terms energy: -161.269329 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -49.200 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: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -604.308386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.308386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.563178 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.001 local terms energy: -167.858786 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -50.276 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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -577.625349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.153627 (E_RNA) where: Base-Base interactions energy: -417.143 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.588 local terms energy: -160.422802 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -49.610 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: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -583.713275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.713275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.920638 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.001 local terms energy: -160.627715 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -52.015 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: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -519.155344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.155344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.681108 (E_RNA) where: Base-Base interactions energy: -390.043 where: short stacking energy: -143.711 Base-Backbone interact. energy: 3.710 local terms energy: -134.347407 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -516.240569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.240569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.933380 (E_RNA) where: Base-Base interactions energy: -382.673 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.954 local terms energy: -136.306920 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 3.693 (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: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -510.885665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.885665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.389629 (E_RNA) where: Base-Base interactions energy: -389.290 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.311 local terms energy: -127.788920 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -508.274218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.274218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.930024 (E_RNA) where: Base-Base interactions energy: -388.329 where: short stacking energy: -146.444 Base-Backbone interact. energy: 1.253 local terms energy: -121.854566 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -466.229051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.229051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.326902 (E_RNA) where: Base-Base interactions energy: -345.100 where: short stacking energy: -130.108 Base-Backbone interact. energy: 0.899 local terms energy: -131.125503 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 9.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -432.428537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.428537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.074268 (E_RNA) where: Base-Base interactions energy: -332.811 where: short stacking energy: -117.473 Base-Backbone interact. energy: 1.844 local terms energy: -113.107375 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 11.646 (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: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -601.945470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.945470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.143962 (E_RNA) where: Base-Base interactions energy: -439.553 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.001 local terms energy: -162.590711 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -49.839 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: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -598.276478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.276478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.531807 (E_RNA) where: Base-Base interactions energy: -431.458 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.001 local terms energy: -167.072605 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.003 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: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -573.146735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.146735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.546749 (E_RNA) where: Base-Base interactions energy: -418.920 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.042 local terms energy: -154.585152 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -587.372309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.062790 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.001 local terms energy: -163.722459 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -52.080 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: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -528.872715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.872715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.925841 (E_RNA) where: Base-Base interactions energy: -389.595 where: short stacking energy: -145.426 Base-Backbone interact. energy: 0.421 local terms energy: -140.751563 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -520.750964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.750964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.950224 (E_RNA) where: Base-Base interactions energy: -386.833 where: short stacking energy: -134.287 Base-Backbone interact. energy: 3.659 local terms energy: -137.776183 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -38.302 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: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -511.694405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.694405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.134354 (E_RNA) where: Base-Base interactions energy: -385.974 where: short stacking energy: -141.265 Base-Backbone interact. energy: -1.030 local terms energy: -128.129985 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -489.357810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.357810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.333974 (E_RNA) where: Base-Base interactions energy: -362.893 where: short stacking energy: -136.805 Base-Backbone interact. energy: -0.305 local terms energy: -134.135318 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 7.976 (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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -502.433754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.433754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.337621 (E_RNA) where: Base-Base interactions energy: -366.123 where: short stacking energy: -137.943 Base-Backbone interact. energy: -0.759 local terms energy: -137.456144 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -432.873463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.873463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.863010 (E_RNA) where: Base-Base interactions energy: -320.556 where: short stacking energy: -117.252 Base-Backbone interact. energy: -0.473 local terms energy: -120.833809 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -598.076108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.076108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.453762 (E_RNA) where: Base-Base interactions energy: -432.216 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.157 local terms energy: -166.080593 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -596.132540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.132540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.299420 (E_RNA) where: Base-Base interactions energy: -438.275 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.042 local terms energy: -157.982746 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.839 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: 80 Temperature: 1.000000 Total energy: -593.868217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.868217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.112148 (E_RNA) where: Base-Base interactions energy: -432.925 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.001 local terms energy: -161.185456 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -578.834545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.834545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.977450 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.128 local terms energy: -164.332649 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -527.579759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.579759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.157289 (E_RNA) where: Base-Base interactions energy: -382.713 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.571 local terms energy: -146.872765 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -517.793382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.793382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.609695 (E_RNA) where: Base-Base interactions energy: -385.008 where: short stacking energy: -147.389 Base-Backbone interact. energy: -0.697 local terms energy: -132.905127 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -511.851337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.851337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.442500 (E_RNA) where: Base-Base interactions energy: -381.545 where: short stacking energy: -142.677 Base-Backbone interact. energy: -0.595 local terms energy: -131.302087 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -36.831 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: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -487.583223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.583223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.865089 (E_RNA) where: Base-Base interactions energy: -368.067 where: short stacking energy: -129.407 Base-Backbone interact. energy: -0.715 local terms energy: -125.083336 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -496.524459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.524459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.624106 (E_RNA) where: Base-Base interactions energy: -374.561 where: short stacking energy: -135.784 Base-Backbone interact. energy: 0.307 local terms energy: -124.370340 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -392.646495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.646495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.276756 (E_RNA) where: Base-Base interactions energy: -291.291 where: short stacking energy: -98.156 Base-Backbone interact. energy: 0.177 local terms energy: -115.163174 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 13.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -601.818688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.818688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.145101 (E_RNA) where: Base-Base interactions energy: -435.747 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.001 local terms energy: -166.397598 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -51.730 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: 81 Temperature: 0.950000 Total energy: -589.272649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.272649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.321297 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.123 local terms energy: -163.232963 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -593.139574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.139574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.278630 (E_RNA) where: Base-Base interactions energy: -441.488 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.001 local terms energy: -151.789284 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -49.716 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -577.248793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.248793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.476396 (E_RNA) where: Base-Base interactions energy: -422.461 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.289 local terms energy: -154.726621 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -535.340555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.340555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.325942 (E_RNA) where: Base-Base interactions energy: -405.644 where: short stacking energy: -151.914 Base-Backbone interact. energy: 3.274 local terms energy: -136.956620 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -43.493 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: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -513.617174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.617174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.400085 (E_RNA) where: Base-Base interactions energy: -378.714 where: short stacking energy: -144.892 Base-Backbone interact. energy: 0.723 local terms energy: -137.409074 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -520.281420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.281420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.425831 (E_RNA) where: Base-Base interactions energy: -395.725 where: short stacking energy: -137.739 Base-Backbone interact. energy: 3.257 local terms energy: -130.283692 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -519.430194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.430194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.281468 (E_RNA) where: Base-Base interactions energy: -380.076 where: short stacking energy: -141.537 Base-Backbone interact. energy: -0.128 local terms energy: -140.077572 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -40.768 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: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -472.644566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.644566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.261016 (E_RNA) where: Base-Base interactions energy: -352.651 where: short stacking energy: -126.960 Base-Backbone interact. energy: -0.571 local terms energy: -127.039338 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -395.914071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.914071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.179037 (E_RNA) where: Base-Base interactions energy: -301.151 where: short stacking energy: -110.812 Base-Backbone interact. energy: -0.475 local terms energy: -107.552802 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 13.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -606.336494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.336494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.660079 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.002 local terms energy: -169.077691 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -51.703 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: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -591.767409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.767409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.356706 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.003 local terms energy: -164.025025 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -585.670977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.670977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119772 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.001 local terms energy: -158.826919 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -47.984 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: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -585.592152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.592152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.762442 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.340 local terms energy: -161.069849 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -528.574731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.574731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.443444 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -139.876 Base-Backbone interact. energy: 2.390 local terms energy: -139.746657 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -38.036 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: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -530.474642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.474642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.306198 (E_RNA) where: Base-Base interactions energy: -396.171 where: short stacking energy: -146.223 Base-Backbone interact. energy: -0.466 local terms energy: -135.669353 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -531.546553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.546553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.055169 (E_RNA) where: Base-Base interactions energy: -395.102 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.051 local terms energy: -136.902295 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -39.978 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: 82 Temperature: 1.250000 Total energy: -500.542117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.542117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.212901 (E_RNA) where: Base-Base interactions energy: -373.393 where: short stacking energy: -143.560 Base-Backbone interact. energy: 1.635 local terms energy: -131.450746 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -471.451917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.451917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.022901 (E_RNA) where: Base-Base interactions energy: -351.385 where: short stacking energy: -130.863 Base-Backbone interact. energy: -0.864 local terms energy: -129.774457 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 10.571 (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: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -417.150434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.150434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.101440 (E_RNA) where: Base-Base interactions energy: -311.183 where: short stacking energy: -109.563 Base-Backbone interact. energy: -0.202 local terms energy: -110.716548 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -604.196062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.196062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.483644 (E_RNA) where: Base-Base interactions energy: -428.151 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.415 local terms energy: -175.917472 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -591.344299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.344299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.501004 (E_RNA) where: Base-Base interactions energy: -432.094 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.001 local terms energy: -159.405754 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.080 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: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -583.378802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.378802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.658815 (E_RNA) where: Base-Base interactions energy: -421.820 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.005 local terms energy: -161.833242 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -47.910 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: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -591.644466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.644466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.865761 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.001 local terms energy: -158.345251 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -524.759010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.759010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.271696 (E_RNA) where: Base-Base interactions energy: -395.935 where: short stacking energy: -146.519 Base-Backbone interact. energy: 0.632 local terms energy: -131.968597 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -524.144854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.144854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.492284 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -139.778 Base-Backbone interact. energy: -1.003 local terms energy: -136.545772 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -38.501 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: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -506.332390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.332390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.139412 (E_RNA) where: Base-Base interactions energy: -382.981 where: short stacking energy: -139.358 Base-Backbone interact. energy: 0.951 local terms energy: -125.109983 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -39.030 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: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -502.811750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.811750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.289379 (E_RNA) where: Base-Base interactions energy: -373.925 where: short stacking energy: -139.388 Base-Backbone interact. energy: -0.106 local terms energy: -132.194489 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -467.587939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.587939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.509192 (E_RNA) where: Base-Base interactions energy: -356.678 where: short stacking energy: -124.379 Base-Backbone interact. energy: -0.108 local terms energy: -116.723211 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 5.921 (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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -416.338209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.338209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.947266 (E_RNA) where: Base-Base interactions energy: -315.718 where: short stacking energy: -137.215 Base-Backbone interact. energy: 0.165 local terms energy: -114.394300 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 13.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -601.030604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.030604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.358294 (E_RNA) where: Base-Base interactions energy: -443.280 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.281 local terms energy: -157.797781 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -49.650 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: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -590.008593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.008593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.319914 (E_RNA) where: Base-Base interactions energy: -423.992 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.000 local terms energy: -166.327342 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -49.701 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: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -588.191932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.191932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.457264 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.000 local terms energy: -158.786415 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -582.352871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.352871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.670096 (E_RNA) where: Base-Base interactions energy: -427.852 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.001 local terms energy: -154.817378 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -49.032 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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -522.209984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.209984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.424553 (E_RNA) where: Base-Base interactions energy: -387.782 where: short stacking energy: -143.907 Base-Backbone interact. energy: 1.346 local terms energy: -136.988464 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -516.614740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.614740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.097696 (E_RNA) where: Base-Base interactions energy: -381.850 where: short stacking energy: -137.389 Base-Backbone interact. energy: -0.581 local terms energy: -136.666514 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -36.769 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: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -514.967713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.967713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.955386 (E_RNA) where: Base-Base interactions energy: -389.709 where: short stacking energy: -151.713 Base-Backbone interact. energy: 0.947 local terms energy: -127.192616 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -40.665 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: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -505.123856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.123856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.904887 (E_RNA) where: Base-Base interactions energy: -373.250 where: short stacking energy: -142.317 Base-Backbone interact. energy: 0.768 local terms energy: -133.886426 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -412.788552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.788552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.099382 (E_RNA) where: Base-Base interactions energy: -307.971 where: short stacking energy: -113.365 Base-Backbone interact. energy: -0.502 local terms energy: -118.626093 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 14.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -446.453390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.453390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.551081 (E_RNA) where: Base-Base interactions energy: -335.498 where: short stacking energy: -115.329 Base-Backbone interact. energy: -0.341 local terms energy: -118.712869 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 8.098 (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: 85 Temperature: 0.900000 Total energy: -603.157061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.157061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.443122 (E_RNA) where: Base-Base interactions energy: -438.227 where: short stacking energy: -173.091 Base-Backbone interact. energy: -0.000 local terms energy: -165.215966 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -24.594 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -590.927727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.927727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.053658 (E_RNA) where: Base-Base interactions energy: -424.905 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.239 local terms energy: -165.910086 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -589.376508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.376508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.609700 (E_RNA) where: Base-Base interactions energy: -425.400 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.001 local terms energy: -164.209528 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -584.419473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.419473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.964989 (E_RNA) where: Base-Base interactions energy: -423.583 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.005 local terms energy: -161.377173 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.927 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: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -526.433787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.433787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.235077 (E_RNA) where: Base-Base interactions energy: -389.128 where: short stacking energy: -144.860 Base-Backbone interact. energy: 1.157 local terms energy: -139.264842 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -526.585542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.585542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.391873 (E_RNA) where: Base-Base interactions energy: -379.498 where: short stacking energy: -139.443 Base-Backbone interact. energy: -0.619 local terms energy: -147.275218 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -38.293 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: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -527.219339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.219339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.071863 (E_RNA) where: Base-Base interactions energy: -380.015 where: short stacking energy: -138.445 Base-Backbone interact. energy: 0.603 local terms energy: -148.659876 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -37.697 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: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -500.964118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.964118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.986994 (E_RNA) where: Base-Base interactions energy: -368.718 where: short stacking energy: -130.698 Base-Backbone interact. energy: -0.078 local terms energy: -133.653493 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -411.078235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.078235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.170978 (E_RNA) where: Base-Base interactions energy: -303.136 where: short stacking energy: -112.729 Base-Backbone interact. energy: -1.106 local terms energy: -118.928974 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 12.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -437.928462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.928462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.882455 (E_RNA) where: Base-Base interactions energy: -331.853 where: short stacking energy: -114.543 Base-Backbone interact. energy: 2.340 local terms energy: -115.369431 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -29.321 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -597.229573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.229573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.770288 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.001 local terms energy: -166.945320 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -594.215022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.215022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.756617 (E_RNA) where: Base-Base interactions energy: -434.841 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.001 local terms energy: -159.913995 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.302 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: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -586.776395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.776395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.151224 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.001 local terms energy: -159.798308 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -579.931311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.931311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.229286 (E_RNA) where: Base-Base interactions energy: -430.199 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.003 local terms energy: -150.161443 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -536.935279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.935279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.367557 (E_RNA) where: Base-Base interactions energy: -395.891 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.654 local terms energy: -141.822250 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -39.156 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: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -525.164941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.164941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.802952 (E_RNA) where: Base-Base interactions energy: -389.076 where: short stacking energy: -146.152 Base-Backbone interact. energy: -1.380 local terms energy: -135.346984 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -39.337 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: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -507.613557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.613557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.073107 (E_RNA) where: Base-Base interactions energy: -369.463 where: short stacking energy: -141.184 Base-Backbone interact. energy: -0.676 local terms energy: -142.933846 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -39.309 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: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -503.083448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.083448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.735980 (E_RNA) where: Base-Base interactions energy: -384.294 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.141 local terms energy: -119.300798 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -435.274994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.274994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.115484 (E_RNA) where: Base-Base interactions energy: -334.220 where: short stacking energy: -122.087 Base-Backbone interact. energy: -0.075 local terms energy: -105.820514 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -434.140391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.140391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.887033 (E_RNA) where: Base-Base interactions energy: -325.175 where: short stacking energy: -114.731 Base-Backbone interact. energy: -0.442 local terms energy: -117.270095 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 8.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -595.979476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.979476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.468175 (E_RNA) where: Base-Base interactions energy: -432.245 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.001 local terms energy: -164.222895 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -50.366 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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -594.346722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.346722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.457566 (E_RNA) where: Base-Base interactions energy: -436.682 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.002 local terms energy: -157.773844 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -593.923741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.923741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.033379 (E_RNA) where: Base-Base interactions energy: -432.406 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.012 local terms energy: -161.615711 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -585.976529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.976529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.638183 (E_RNA) where: Base-Base interactions energy: -428.785 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.001 local terms energy: -157.851627 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -49.325 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: 87 Temperature: 1.100000 Total energy: -535.387324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.387324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.591575 (E_RNA) where: Base-Base interactions energy: -391.866 where: short stacking energy: -143.794 Base-Backbone interact. energy: 1.612 local terms energy: -147.337380 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -535.068262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.068262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.837339 (E_RNA) where: Base-Base interactions energy: -385.439 where: short stacking energy: -145.705 Base-Backbone interact. energy: -1.043 local terms energy: -149.865895 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -524.212375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.212375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.054627 (E_RNA) where: Base-Base interactions energy: -382.340 where: short stacking energy: -137.715 Base-Backbone interact. energy: -1.808 local terms energy: -140.905988 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -39.566 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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -466.752599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.752599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.074191 (E_RNA) where: Base-Base interactions energy: -360.842 where: short stacking energy: -131.271 Base-Backbone interact. energy: -0.064 local terms energy: -107.168014 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -30.455 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: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -499.657246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.657246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.906933 (E_RNA) where: Base-Base interactions energy: -383.803 where: short stacking energy: -145.416 Base-Backbone interact. energy: 4.222 local terms energy: -124.440897 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -404.443092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.443092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.151016 (E_RNA) where: Base-Base interactions energy: -303.785 where: short stacking energy: -113.150 Base-Backbone interact. energy: -0.502 local terms energy: -107.863565 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -591.541830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.541830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.137636 (E_RNA) where: Base-Base interactions energy: -433.827 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.001 local terms energy: -158.309136 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -48.190 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: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -588.968439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.968439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.610316 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.239 local terms energy: -153.470139 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -50.626 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: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -590.074217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.074217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.404998 (E_RNA) where: Base-Base interactions energy: -431.462 where: short stacking energy: -173.880 Base-Backbone interact. energy: -0.366 local terms energy: -158.576523 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -577.646547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.646547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623363 (E_RNA) where: Base-Base interactions energy: -436.043 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.003 local terms energy: -142.577941 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -49.695 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: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -529.061789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.061789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.077801 (E_RNA) where: Base-Base interactions energy: -388.146 where: short stacking energy: -138.522 Base-Backbone interact. energy: -0.091 local terms energy: -141.841110 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -40.245 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: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -516.511351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.511351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.400895 (E_RNA) where: Base-Base interactions energy: -387.376 where: short stacking energy: -140.050 Base-Backbone interact. energy: -2.495 local terms energy: -127.529841 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -37.069 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: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -477.103646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.103646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.154568 (E_RNA) where: Base-Base interactions energy: -365.503 where: short stacking energy: -133.967 Base-Backbone interact. energy: 0.997 local terms energy: -114.648166 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -506.907335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.907335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.979608 (E_RNA) where: Base-Base interactions energy: -381.537 where: short stacking energy: -136.956 Base-Backbone interact. energy: 2.838 local terms energy: -133.280619 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -490.179273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.179273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.919111 (E_RNA) where: Base-Base interactions energy: -369.899 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.486 local terms energy: -120.533729 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -415.654450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.654450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.520475 (E_RNA) where: Base-Base interactions energy: -317.774 where: short stacking energy: -112.708 Base-Backbone interact. energy: -0.828 local terms energy: -108.918752 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 11.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -593.097971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.097971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.499216 (E_RNA) where: Base-Base interactions energy: -430.489 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.004 local terms energy: -163.006584 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -592.052130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.052130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.903929 (E_RNA) where: Base-Base interactions energy: -434.919 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.280 local terms energy: -157.704710 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -51.833 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: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -580.377594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.377594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.514279 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.002 local terms energy: -152.395927 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -534.367982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.367982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.309791 (E_RNA) where: Base-Base interactions energy: -396.958 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.347 local terms energy: -140.553844 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -565.869233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.869233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.205510 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.016 local terms energy: -145.583563 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -47.874 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: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -534.820045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.820045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.844591 (E_RNA) where: Base-Base interactions energy: -395.999 where: short stacking energy: -151.427 Base-Backbone interact. energy: 1.006 local terms energy: -140.851954 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -481.068807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.068807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.228244 (E_RNA) where: Base-Base interactions energy: -352.544 where: short stacking energy: -125.900 Base-Backbone interact. energy: 1.769 local terms energy: -131.453342 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 1.159 (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: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -510.255421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.255421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.595642 (E_RNA) where: Base-Base interactions energy: -379.021 where: short stacking energy: -142.216 Base-Backbone interact. energy: 0.276 local terms energy: -134.052426 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -484.882981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.882981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.559487 (E_RNA) where: Base-Base interactions energy: -348.395 where: short stacking energy: -122.616 Base-Backbone interact. energy: -0.433 local terms energy: -138.732217 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -36.470 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -401.213056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.213056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.305631 (E_RNA) where: Base-Base interactions energy: -303.633 where: short stacking energy: -101.861 Base-Backbone interact. energy: -0.252 local terms energy: -106.420454 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 9.093 (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: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -595.977615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.977615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030942 (E_RNA) where: Base-Base interactions energy: -433.055 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.001 local terms energy: -163.615130 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.053 (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: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -590.086221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.086221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282121 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.004 local terms energy: -160.611018 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -582.612274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.612274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.818763 (E_RNA) where: Base-Base interactions energy: -427.382 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.001 local terms energy: -155.435815 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -534.022783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.022783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.948915 (E_RNA) where: Base-Base interactions energy: -396.471 where: short stacking energy: -145.249 Base-Backbone interact. energy: 0.674 local terms energy: -141.366876 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -571.348328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.348328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.838813 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.000 local terms energy: -152.133359 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -522.663198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.663198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.470381 (E_RNA) where: Base-Base interactions energy: -383.501 where: short stacking energy: -133.366 Base-Backbone interact. energy: -0.070 local terms energy: -142.898848 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 3.807 (S_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: -510.963562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.963562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.746286 (E_RNA) where: Base-Base interactions energy: -392.181 where: short stacking energy: -149.944 Base-Backbone interact. energy: 3.029 local terms energy: -126.261962 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.668 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -444.260772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.260772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.488247 (E_RNA) where: Base-Base interactions energy: -329.185 where: short stacking energy: -111.069 Base-Backbone interact. energy: 8.348 local terms energy: -125.651451 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -513.593388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.593388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.535081 (E_RNA) where: Base-Base interactions energy: -383.799 where: short stacking energy: -142.693 Base-Backbone interact. energy: -0.944 local terms energy: -131.792028 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -40.961 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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -422.740439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.740439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.232595 (E_RNA) where: Base-Base interactions energy: -326.459 where: short stacking energy: -119.221 Base-Backbone interact. energy: -0.126 local terms energy: -104.646900 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 8.492 (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: 91 Temperature: 0.900000 Total energy: -598.666821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.077064 (E_RNA) where: Base-Base interactions energy: -436.690 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.002 local terms energy: -162.384954 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -591.757318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.757318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.092730 (E_RNA) where: Base-Base interactions energy: -426.560 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.001 local terms energy: -165.531322 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -589.541599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.541599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.041470 (E_RNA) where: Base-Base interactions energy: -434.917 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.011 local terms energy: -155.113463 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -574.018186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.018186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.259491 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.001 local terms energy: -151.750837 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -48.137 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: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -534.399162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.399162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.042335 (E_RNA) where: Base-Base interactions energy: -398.450 where: short stacking energy: -142.167 Base-Backbone interact. energy: -0.076 local terms energy: -136.516685 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -523.124209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.124209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.084620 (E_RNA) where: Base-Base interactions energy: -390.912 where: short stacking energy: -137.196 Base-Backbone interact. energy: 5.806 local terms energy: -138.978248 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -42.184 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: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -504.323947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.323947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.234018 (E_RNA) where: Base-Base interactions energy: -386.567 where: short stacking energy: -140.165 Base-Backbone interact. energy: -0.098 local terms energy: -120.568415 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -489.620853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.620853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.704358 (E_RNA) where: Base-Base interactions energy: -353.484 where: short stacking energy: -132.489 Base-Backbone interact. energy: -0.523 local terms energy: -137.697356 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -430.418038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.418038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.273974 (E_RNA) where: Base-Base interactions energy: -319.397 where: short stacking energy: -105.993 Base-Backbone interact. energy: -1.166 local terms energy: -112.711656 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -432.888032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.888032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.346077 (E_RNA) where: Base-Base interactions energy: -329.853 where: short stacking energy: -120.338 Base-Backbone interact. energy: 1.243 local terms energy: -112.736827 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 8.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -601.470135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.470135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.895598 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.001 local terms energy: -170.074414 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -52.107 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: 92 Temperature: 0.950000 Total energy: -589.144895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.144895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.897954 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.014 local terms energy: -160.483890 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -585.113515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.113515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.873339 (E_RNA) where: Base-Base interactions energy: -428.998 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.588 local terms energy: -156.287012 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -51.369 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: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -579.133781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.133781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.549600 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.005 local terms energy: -153.090751 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -50.877 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: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -542.372537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.372537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.670731 (E_RNA) where: Base-Base interactions energy: -410.161 where: short stacking energy: -152.514 Base-Backbone interact. energy: 2.676 local terms energy: -135.186224 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -40.777 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -510.102105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.102105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.180486 (E_RNA) where: Base-Base interactions energy: -381.483 where: short stacking energy: -147.462 Base-Backbone interact. energy: -1.238 local terms energy: -128.459441 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -524.109867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.109867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.712368 (E_RNA) where: Base-Base interactions energy: -389.178 where: short stacking energy: -143.124 Base-Backbone interact. energy: -0.146 local terms energy: -137.566378 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -494.649753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.649753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.104217 (E_RNA) where: Base-Base interactions energy: -374.935 where: short stacking energy: -135.844 Base-Backbone interact. energy: -0.853 local terms energy: -125.316751 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -422.093176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.093176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.220094 (E_RNA) where: Base-Base interactions energy: -305.410 where: short stacking energy: -103.338 Base-Backbone interact. energy: -0.196 local terms energy: -122.613319 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -394.639452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.639452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.550416 (E_RNA) where: Base-Base interactions energy: -299.283 where: short stacking energy: -113.561 Base-Backbone interact. energy: -0.267 local terms energy: -106.999644 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 11.911 (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: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -604.552363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.552363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.627008 (E_RNA) where: Base-Base interactions energy: -443.388 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.042 local terms energy: -161.196709 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -51.367 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: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -594.463856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.463856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.693973 (E_RNA) where: Base-Base interactions energy: -432.364 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.419 local terms energy: -162.866805 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -590.223693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.223693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.439866 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.001 local terms energy: -159.819582 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -588.915356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.915356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.640996 (E_RNA) where: Base-Base interactions energy: -436.440 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.003 local terms energy: -153.197515 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -50.583 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: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -542.415781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.415781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.076413 (E_RNA) where: Base-Base interactions energy: -400.975 where: short stacking energy: -150.490 Base-Backbone interact. energy: 2.408 local terms energy: -144.509361 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -39.682 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: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -526.798321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.798321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.837876 (E_RNA) where: Base-Base interactions energy: -381.220 where: short stacking energy: -141.311 Base-Backbone interact. energy: -0.667 local terms energy: -146.016208 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -510.860688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.860688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.819243 (E_RNA) where: Base-Base interactions energy: -375.684 where: short stacking energy: -144.599 Base-Backbone interact. energy: 0.698 local terms energy: -138.168465 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 1.959 (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: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -498.312629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.312629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.581328 (E_RNA) where: Base-Base interactions energy: -370.930 where: short stacking energy: -137.120 Base-Backbone interact. energy: -0.720 local terms energy: -128.931245 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -426.926980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.926980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.186827 (E_RNA) where: Base-Base interactions energy: -315.833 where: short stacking energy: -112.969 Base-Backbone interact. energy: -0.243 local terms energy: -113.110999 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -402.571203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.571203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.668607 (E_RNA) where: Base-Base interactions energy: -286.606 where: short stacking energy: -98.755 Base-Backbone interact. energy: -0.712 local terms energy: -123.350388 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 8.097 (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: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -602.260589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.260589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.477839 (E_RNA) where: Base-Base interactions energy: -438.453 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.003 local terms energy: -164.021390 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -589.478503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.478503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.916195 (E_RNA) where: Base-Base interactions energy: -436.407 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.001 local terms energy: -154.252814 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -587.489518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.489518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682693 (E_RNA) where: Base-Base interactions energy: -436.577 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.280 local terms energy: -150.825599 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -47.662 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: 94 Temperature: 1.050000 Total energy: -590.225799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.225799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.899672 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.127 local terms energy: -165.528092 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -49.494 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: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -544.529786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.529786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.954775 (E_RNA) where: Base-Base interactions energy: -404.329 where: short stacking energy: -154.594 Base-Backbone interact. energy: 1.620 local terms energy: -142.245757 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -38.554 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: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -509.374066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.374066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.771407 (E_RNA) where: Base-Base interactions energy: -378.702 where: short stacking energy: -137.901 Base-Backbone interact. energy: -1.367 local terms energy: -134.701936 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -512.489229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.489229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.821261 (E_RNA) where: Base-Base interactions energy: -377.871 where: short stacking energy: -135.847 Base-Backbone interact. energy: -1.919 local terms energy: -133.031581 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -514.015233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.015233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.173487 (E_RNA) where: Base-Base interactions energy: -379.110 where: short stacking energy: -141.685 Base-Backbone interact. energy: -0.353 local terms energy: -136.325228 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -420.554898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.554898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.732655 (E_RNA) where: Base-Base interactions energy: -315.180 where: short stacking energy: -108.865 Base-Backbone interact. energy: -0.252 local terms energy: -114.300414 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 9.178 (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: 94 Temperature: 1.350000 Total energy: -433.349149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.349149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.280633 (E_RNA) where: Base-Base interactions energy: -319.608 where: short stacking energy: -121.341 Base-Backbone interact. energy: -0.204 local terms energy: -120.468359 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -599.273572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.273572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.395964 (E_RNA) where: Base-Base interactions energy: -433.162 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.001 local terms energy: -166.233882 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -52.486 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: 95 Temperature: 0.950000 Total energy: -587.998372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.998372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.358323 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.574 local terms energy: -159.890521 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.398 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: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -586.342236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.342236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.639296 (E_RNA) where: Base-Base interactions energy: -425.247 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.061 local terms energy: -162.251777 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -596.290318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.290318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.747447 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.006 local terms energy: -171.978145 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -536.270713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.270713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.832895 (E_RNA) where: Base-Base interactions energy: -398.985 where: short stacking energy: -149.312 Base-Backbone interact. energy: 3.259 local terms energy: -141.106302 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -512.600201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.600201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.695998 (E_RNA) where: Base-Base interactions energy: -386.355 where: short stacking energy: -137.332 Base-Backbone interact. energy: 2.711 local terms energy: -129.052155 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -506.870792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.870792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.182921 (E_RNA) where: Base-Base interactions energy: -384.028 where: short stacking energy: -141.486 Base-Backbone interact. energy: -0.529 local terms energy: -124.626207 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -508.238729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.238729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.719384 (E_RNA) where: Base-Base interactions energy: -388.972 where: short stacking energy: -142.608 Base-Backbone interact. energy: 0.839 local terms energy: -120.586065 where: bonds (distance) C4'-P energy: -7.927 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -413.431342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.431342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.243449 (E_RNA) where: Base-Base interactions energy: -307.666 where: short stacking energy: -108.534 Base-Backbone interact. energy: -0.447 local terms energy: -110.130110 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -411.647266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.647266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.821351 (E_RNA) where: Base-Base interactions energy: -303.614 where: short stacking energy: -105.363 Base-Backbone interact. energy: -0.149 local terms energy: -111.058799 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 3.174 (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: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -603.173322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.173322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.493467 (E_RNA) where: Base-Base interactions energy: -436.498 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.000 local terms energy: -166.995082 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -595.695637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.695637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.973433 (E_RNA) where: Base-Base interactions energy: -436.182 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.002 local terms energy: -159.789140 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -584.218979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.218979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.535259 (E_RNA) where: Base-Base interactions energy: -426.313 where: short stacking energy: -166.182 Base-Backbone interact. energy: 0.840 local terms energy: -162.457525 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -591.277810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.277810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.686373 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -172.723 Base-Backbone interact. energy: -0.001 local terms energy: -158.443850 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -550.075304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.075304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.900448 (E_RNA) where: Base-Base interactions energy: -403.626 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.789 local terms energy: -146.485114 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -532.352509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.352509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.515919 (E_RNA) where: Base-Base interactions energy: -395.089 where: short stacking energy: -148.156 Base-Backbone interact. energy: 4.878 local terms energy: -143.884667 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -511.279186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.279186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.139983 (E_RNA) where: Base-Base interactions energy: -384.735 where: short stacking energy: -138.055 Base-Backbone interact. energy: 0.031 local terms energy: -128.083785 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -512.645965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.645965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.040239 (E_RNA) where: Base-Base interactions energy: -380.887 where: short stacking energy: -143.886 Base-Backbone interact. energy: 1.834 local terms energy: -136.986708 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -421.181355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.181355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.063727 (E_RNA) where: Base-Base interactions energy: -335.093 where: short stacking energy: -122.243 Base-Backbone interact. energy: -0.719 local terms energy: -97.252398 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 11.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -412.885097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.885097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.914201 (E_RNA) where: Base-Base interactions energy: -312.888 where: short stacking energy: -115.453 Base-Backbone interact. energy: -0.560 local terms energy: -104.465931 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 5.029 (S_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: -605.840046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.840046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.984623 (E_RNA) where: Base-Base interactions energy: -441.714 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.211 local terms energy: -164.059656 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.836 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -582.256875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.256875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.669402 (E_RNA) where: Base-Base interactions energy: -422.387 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.004 local terms energy: -160.278529 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -595.937032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.937032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.261990 (E_RNA) where: Base-Base interactions energy: -435.344 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.158 local terms energy: -160.759210 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -587.275160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.275160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.503802 (E_RNA) where: Base-Base interactions energy: -427.000 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.160 local terms energy: -160.343329 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -535.560545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.560545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.799518 (E_RNA) where: Base-Base interactions energy: -401.639 where: short stacking energy: -146.363 Base-Backbone interact. energy: 0.428 local terms energy: -135.588272 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -39.092 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: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -521.607523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.607523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.909290 (E_RNA) where: Base-Base interactions energy: -390.231 where: short stacking energy: -146.065 Base-Backbone interact. energy: -0.052 local terms energy: -132.482037 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -518.842823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.842823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.785367 (E_RNA) where: Base-Base interactions energy: -389.152 where: short stacking energy: -149.265 Base-Backbone interact. energy: 1.147 local terms energy: -131.780288 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -37.296 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: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -518.251557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.251557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.037263 (E_RNA) where: Base-Base interactions energy: -377.050 where: short stacking energy: -130.928 Base-Backbone interact. energy: 0.537 local terms energy: -146.523912 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -37.504 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: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -425.870777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.870777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.394736 (E_RNA) where: Base-Base interactions energy: -315.394 where: short stacking energy: -117.397 Base-Backbone interact. energy: 0.459 local terms energy: -118.458942 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -415.904434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.904434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.103207 (E_RNA) where: Base-Base interactions energy: -300.624 where: short stacking energy: -113.801 Base-Backbone interact. energy: -0.123 local terms energy: -121.356315 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -614.163552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.163552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.328620 (E_RNA) where: Base-Base interactions energy: -448.449 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.156 local terms energy: -165.724069 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -593.562029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.562029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.799984 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.005 local terms energy: -159.889232 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -588.054416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.054416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.374440 (E_RNA) where: Base-Base interactions energy: -423.198 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.002 local terms energy: -165.174926 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.683 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -575.415000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.415000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.930589 (E_RNA) where: Base-Base interactions energy: -423.810 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.002 local terms energy: -152.118533 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -48.275 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: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -524.202148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.202148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.683967 (E_RNA) where: Base-Base interactions energy: -388.653 where: short stacking energy: -145.603 Base-Backbone interact. energy: -1.483 local terms energy: -135.548667 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -528.778918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.778918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.941784 (E_RNA) where: Base-Base interactions energy: -385.019 where: short stacking energy: -140.728 Base-Backbone interact. energy: 0.271 local terms energy: -145.193311 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -524.030378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.030378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.564322 (E_RNA) where: Base-Base interactions energy: -386.285 where: short stacking energy: -144.095 Base-Backbone interact. energy: -0.105 local terms energy: -138.174300 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -500.498309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.498309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.051093 (E_RNA) where: Base-Base interactions energy: -375.248 where: short stacking energy: -140.711 Base-Backbone interact. energy: 0.633 local terms energy: -127.748235 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -415.044234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.044234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.681997 (E_RNA) where: Base-Base interactions energy: -296.763 where: short stacking energy: -104.097 Base-Backbone interact. energy: -0.307 local terms energy: -124.612125 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 6.638 (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: 98 Temperature: 1.350000 Total energy: -438.850573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.850573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.675805 (E_RNA) where: Base-Base interactions energy: -333.340 where: short stacking energy: -109.294 Base-Backbone interact. energy: -0.938 local terms energy: -107.398449 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 2.825 (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: 99 Temperature: 0.900000 Total energy: -608.048761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.048761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.206905 (E_RNA) where: Base-Base interactions energy: -438.082 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.002 local terms energy: -170.251468 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -597.995859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.995859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.391199 (E_RNA) where: Base-Base interactions energy: -437.994 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.001 local terms energy: -160.396046 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -50.844 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: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -577.861649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.861649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.369109 (E_RNA) where: Base-Base interactions energy: -420.373 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.001 local terms energy: -158.102500 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -573.215843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.215843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.486300 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.014 local terms energy: -149.202149 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -534.631661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.631661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.352973 (E_RNA) where: Base-Base interactions energy: -401.763 where: short stacking energy: -147.591 Base-Backbone interact. energy: -0.283 local terms energy: -135.306213 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 2.721 (S_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: 99 Temperature: 1.150000 Total energy: -537.467037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.467037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.816024 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -150.739 Base-Backbone interact. energy: 0.717 local terms energy: -144.946014 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -512.821951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.821951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.723160 (E_RNA) where: Base-Base interactions energy: -384.955 where: short stacking energy: -140.002 Base-Backbone interact. energy: 1.536 local terms energy: -132.698816 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -493.602687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.602687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.224446 (E_RNA) where: Base-Base interactions energy: -368.126 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.854 local terms energy: -125.724423 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -441.466183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.466183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.920691 (E_RNA) where: Base-Base interactions energy: -316.857 where: short stacking energy: -115.306 Base-Backbone interact. energy: -0.445 local terms energy: -126.619192 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -416.945219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.945219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.266850 (E_RNA) where: Base-Base interactions energy: -307.547 where: short stacking energy: -100.884 Base-Backbone interact. energy: 0.561 local terms energy: -116.281515 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 6.322 (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: 100 Temperature: 0.900000 Total energy: -604.775700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.775700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.107723 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.001 local terms energy: -168.613245 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -604.537439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.537439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.709516 (E_RNA) where: Base-Base interactions energy: -435.205 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.000 local terms energy: -169.503900 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -51.365 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: 100 Temperature: 1.000000 Total energy: -586.129282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.129282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.254752 (E_RNA) where: Base-Base interactions energy: -432.460 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.008 local terms energy: -156.195364 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -567.647201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.647201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.889763 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.007 local terms energy: -147.298292 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -513.602028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.602028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.763006 (E_RNA) where: Base-Base interactions energy: -384.709 where: short stacking energy: -142.166 Base-Backbone interact. energy: 0.071 local terms energy: -131.125013 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -541.070135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.070135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.952598 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -149.649 Base-Backbone interact. energy: 1.629 local terms energy: -144.486091 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -519.542539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.542539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.729522 (E_RNA) where: Base-Base interactions energy: -387.571 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.174 local terms energy: -134.045255 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -509.156820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.156820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.803976 (E_RNA) where: Base-Base interactions energy: -378.139 where: short stacking energy: -136.608 Base-Backbone interact. energy: 6.869 local terms energy: -138.590431 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -417.950261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.950261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.827700 (E_RNA) where: Base-Base interactions energy: -304.107 where: short stacking energy: -107.230 Base-Backbone interact. energy: 0.475 local terms energy: -118.740098 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -450.884770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.884770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.240945 (E_RNA) where: Base-Base interactions energy: -332.014 where: short stacking energy: -122.587 Base-Backbone interact. energy: -0.446 local terms energy: -122.780601 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -599.742943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.742943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.986167 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.239 local terms energy: -167.422023 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -607.814846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.814846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.115220 (E_RNA) where: Base-Base interactions energy: -442.798 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.123 local terms energy: -165.193999 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -581.733204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.733204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.021787 (E_RNA) where: Base-Base interactions energy: -428.825 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.002 local terms energy: -153.195501 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -567.028368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.028368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.374507 (E_RNA) where: Base-Base interactions energy: -420.306 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.002 local terms energy: -147.066354 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.665 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: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -524.005580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.005580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.374840 (E_RNA) where: Base-Base interactions energy: -397.625 where: short stacking energy: -145.492 Base-Backbone interact. energy: 2.748 local terms energy: -133.497860 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -523.582574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.582574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.792128 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -152.233 Base-Backbone interact. energy: 5.127 local terms energy: -127.105744 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -509.067867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.067867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.902747 (E_RNA) where: Base-Base interactions energy: -377.816 where: short stacking energy: -141.989 Base-Backbone interact. energy: -0.289 local terms energy: -134.986590 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -516.236458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.236458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.347561 (E_RNA) where: Base-Base interactions energy: -381.270 where: short stacking energy: -139.456 Base-Backbone interact. energy: 1.077 local terms energy: -137.154457 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -447.109438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.109438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.176231 (E_RNA) where: Base-Base interactions energy: -336.413 where: short stacking energy: -124.032 Base-Backbone interact. energy: -0.264 local terms energy: -116.499284 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -29.876 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: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -462.658797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.658797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.414348 (E_RNA) where: Base-Base interactions energy: -351.450 where: short stacking energy: -134.836 Base-Backbone interact. energy: -1.208 local terms energy: -115.756231 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -600.377934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.377934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.520567 (E_RNA) where: Base-Base interactions energy: -431.929 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.001 local terms energy: -168.590230 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -592.050668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.050668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.080636 (E_RNA) where: Base-Base interactions energy: -433.466 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.002 local terms energy: -158.612769 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -578.841822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.841822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.165257 (E_RNA) where: Base-Base interactions energy: -427.543 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.009 local terms energy: -151.614133 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.711 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: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -572.646254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.646254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.124958 (E_RNA) where: Base-Base interactions energy: -421.011 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.004 local terms energy: -154.396965 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -543.288162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.288162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.526858 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -155.146 Base-Backbone interact. energy: 0.787 local terms energy: -133.720327 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -537.438585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.438585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.571851 (E_RNA) where: Base-Base interactions energy: -397.742 where: short stacking energy: -149.853 Base-Backbone interact. energy: 0.719 local terms energy: -141.548995 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -43.742 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: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -525.719230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.719230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.647368 (E_RNA) where: Base-Base interactions energy: -380.492 where: short stacking energy: -145.265 Base-Backbone interact. energy: 1.517 local terms energy: -148.672343 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 1.928 (S_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: 102 Temperature: 1.250000 Total energy: -518.125681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.125681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.247206 (E_RNA) where: Base-Base interactions energy: -386.497 where: short stacking energy: -147.103 Base-Backbone interact. energy: 1.989 local terms energy: -134.738483 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 1.122 (S_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: 102 Temperature: 1.300000 Total energy: -464.228073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.228073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.201055 (E_RNA) where: Base-Base interactions energy: -348.556 where: short stacking energy: -134.135 Base-Backbone interact. energy: -2.058 local terms energy: -119.586917 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -423.426993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.426993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.204804 (E_RNA) where: Base-Base interactions energy: -330.882 where: short stacking energy: -105.869 Base-Backbone interact. energy: 0.062 local terms energy: -96.384595 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -28.521 Dist. restrs. and SS energy: 3.778 (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: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -600.157541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.157541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.252239 (E_RNA) where: Base-Base interactions energy: -439.317 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.282 local terms energy: -161.526358 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -592.439820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.439820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.044439 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.252 local terms energy: -160.712939 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -48.971 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: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -588.434822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.434822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.392243 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.001 local terms energy: -165.422647 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -564.046438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.046438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.613825 (E_RNA) where: Base-Base interactions energy: -415.295 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.003 local terms energy: -149.315216 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -46.632 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: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -546.367055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.367055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.235394 (E_RNA) where: Base-Base interactions energy: -396.947 where: short stacking energy: -149.802 Base-Backbone interact. energy: 3.570 local terms energy: -156.539042 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.680 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -525.130816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.130816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.583356 (E_RNA) where: Base-Base interactions energy: -387.690 where: short stacking energy: -139.429 Base-Backbone interact. energy: 0.155 local terms energy: -138.047470 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -528.107481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.107481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.882933 (E_RNA) where: Base-Base interactions energy: -390.940 where: short stacking energy: -148.038 Base-Backbone interact. energy: 3.907 local terms energy: -142.850254 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -441.825498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.825498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.003729 (E_RNA) where: Base-Base interactions energy: -327.937 where: short stacking energy: -125.693 Base-Backbone interact. energy: -0.043 local terms energy: -119.024105 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -488.234491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.234491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.659298 (E_RNA) where: Base-Base interactions energy: -370.491 where: short stacking energy: -135.097 Base-Backbone interact. energy: -1.033 local terms energy: -119.510241 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -417.215818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.215818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.052278 (E_RNA) where: Base-Base interactions energy: -313.955 where: short stacking energy: -107.503 Base-Backbone interact. energy: -0.149 local terms energy: -108.844369 where: bonds (distance) C4'-P energy: -4.557 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -596.002081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.002081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.382529 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.283 local terms energy: -159.277225 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -49.939 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: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -593.245195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.245195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.996271 (E_RNA) where: Base-Base interactions energy: -437.062 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.001 local terms energy: -156.933384 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -49.112 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: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -591.319852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.319852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.761113 (E_RNA) where: Base-Base interactions energy: -432.583 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.003 local terms energy: -159.175309 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -574.484423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.484423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.627049 (E_RNA) where: Base-Base interactions energy: -417.771 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.022 local terms energy: -156.833896 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -534.473247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.473247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.771982 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -148.024 Base-Backbone interact. energy: -0.429 local terms energy: -149.810590 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -536.810926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.810926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.240563 (E_RNA) where: Base-Base interactions energy: -404.934 where: short stacking energy: -149.502 Base-Backbone interact. energy: 3.881 local terms energy: -138.294419 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -510.743584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.743584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.190602 (E_RNA) where: Base-Base interactions energy: -391.036 where: short stacking energy: -142.933 Base-Backbone interact. energy: -1.488 local terms energy: -123.666638 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -452.410182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.410182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.889244 (E_RNA) where: Base-Base interactions energy: -335.308 where: short stacking energy: -119.405 Base-Backbone interact. energy: -0.916 local terms energy: -123.665464 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -487.968272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.968272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.213633 (E_RNA) where: Base-Base interactions energy: -374.406 where: short stacking energy: -134.928 Base-Backbone interact. energy: 1.819 local terms energy: -116.744502 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -445.046741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.046741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.570324 (E_RNA) where: Base-Base interactions energy: -329.996 where: short stacking energy: -110.237 Base-Backbone interact. energy: 1.221 local terms energy: -120.327341 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -592.331421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.331421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.420169 (E_RNA) where: Base-Base interactions energy: -429.059 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.071 local terms energy: -163.289959 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -48.616 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: 105 Temperature: 0.950000 Total energy: -586.828645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.828645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.203540 (E_RNA) where: Base-Base interactions energy: -425.854 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.000 local terms energy: -161.349644 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -48.854 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: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -578.647951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.647951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.806331 (E_RNA) where: Base-Base interactions energy: -423.798 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.002 local terms energy: -155.006757 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.004 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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -573.159063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.159063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.579857 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.030 local terms energy: -157.395499 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -48.820 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: 105 Temperature: 1.100000 Total energy: -528.231369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.231369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.138216 (E_RNA) where: Base-Base interactions energy: -400.120 where: short stacking energy: -153.719 Base-Backbone interact. energy: 1.318 local terms energy: -132.076022 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -528.070021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.070021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.658320 (E_RNA) where: Base-Base interactions energy: -395.228 where: short stacking energy: -147.479 Base-Backbone interact. energy: 5.303 local terms energy: -140.732996 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -530.515136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.515136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.079256 (E_RNA) where: Base-Base interactions energy: -386.836 where: short stacking energy: -139.965 Base-Backbone interact. energy: 1.801 local terms energy: -146.044692 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -511.648183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.648183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.719504 (E_RNA) where: Base-Base interactions energy: -378.614 where: short stacking energy: -142.860 Base-Backbone interact. energy: -0.671 local terms energy: -136.598715 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -433.923163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.923163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.934085 (E_RNA) where: Base-Base interactions energy: -323.783 where: short stacking energy: -117.742 Base-Backbone interact. energy: -1.005 local terms energy: -117.146002 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -460.873634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.873634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.449913 (E_RNA) where: Base-Base interactions energy: -348.398 where: short stacking energy: -122.238 Base-Backbone interact. energy: -0.198 local terms energy: -114.377399 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -597.561555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.561555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.669518 (E_RNA) where: Base-Base interactions energy: -432.857 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.002 local terms energy: -164.810668 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -52.273 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: 106 Temperature: 0.950000 Total energy: -593.734288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.734288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917198 (E_RNA) where: Base-Base interactions energy: -431.999 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.000 local terms energy: -162.217736 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -594.945186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.945186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.535016 (E_RNA) where: Base-Base interactions energy: -432.739 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.296 local terms energy: -162.499462 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -48.580 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: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -583.029919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.029919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.219268 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.325 local terms energy: -158.967784 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -540.028405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.028405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.671191 (E_RNA) where: Base-Base interactions energy: -399.976 where: short stacking energy: -151.847 Base-Backbone interact. energy: -0.023 local terms energy: -140.672086 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -514.777508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.777508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.128881 (E_RNA) where: Base-Base interactions energy: -376.854 where: short stacking energy: -135.655 Base-Backbone interact. energy: -0.077 local terms energy: -141.197798 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -507.591268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.591268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.258326 (E_RNA) where: Base-Base interactions energy: -378.311 where: short stacking energy: -145.324 Base-Backbone interact. energy: -0.221 local terms energy: -131.725440 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -517.333121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.333121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.693410 (E_RNA) where: Base-Base interactions energy: -379.712 where: short stacking energy: -144.195 Base-Backbone interact. energy: 0.301 local terms energy: -138.282642 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -39.267 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: 106 Temperature: 1.300000 Total energy: -484.455630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.455630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.993640 (E_RNA) where: Base-Base interactions energy: -370.985 where: short stacking energy: -133.522 Base-Backbone interact. energy: -0.109 local terms energy: -115.898938 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -447.490152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.490152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.906215 (E_RNA) where: Base-Base interactions energy: -327.988 where: short stacking energy: -129.344 Base-Backbone interact. energy: -0.578 local terms energy: -125.340945 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -594.191493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.191493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.552698 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.066 local terms energy: -171.970321 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -601.676369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.676369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.758459 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.001 local terms energy: -162.504435 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -581.587969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.587969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.893028 (E_RNA) where: Base-Base interactions energy: -424.495 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.156 local terms energy: -157.241141 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -51.599 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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -551.443832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.443832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.903818 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.290 local terms energy: -145.193598 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -569.037036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.037036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.371492 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.004 local terms energy: -146.725772 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -517.618515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.618515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.495703 (E_RNA) where: Base-Base interactions energy: -391.242 where: short stacking energy: -148.289 Base-Backbone interact. energy: 3.745 local terms energy: -134.998446 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -510.059295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.059295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.438597 (E_RNA) where: Base-Base interactions energy: -376.642 where: short stacking energy: -142.264 Base-Backbone interact. energy: -1.125 local terms energy: -134.671535 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -41.641 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: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -510.639907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.639907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.420278 (E_RNA) where: Base-Base interactions energy: -382.825 where: short stacking energy: -139.078 Base-Backbone interact. energy: -0.051 local terms energy: -128.659960 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -485.294439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.294439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.984819 (E_RNA) where: Base-Base interactions energy: -375.416 where: short stacking energy: -134.340 Base-Backbone interact. energy: 1.626 local terms energy: -117.194375 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -472.108402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.108402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.514206 (E_RNA) where: Base-Base interactions energy: -344.474 where: short stacking energy: -139.034 Base-Backbone interact. energy: -0.129 local terms energy: -133.911353 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 6.406 (S_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: 108 Temperature: 0.900000 Total energy: -600.222896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.222896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.582274 (E_RNA) where: Base-Base interactions energy: -441.640 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.042 local terms energy: -158.900290 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -51.649 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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -597.693140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.693140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.879188 (E_RNA) where: Base-Base interactions energy: -433.930 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.407 local terms energy: -164.541458 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -585.399658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.399658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.772139 (E_RNA) where: Base-Base interactions energy: -432.246 where: short stacking energy: -167.752 Base-Backbone interact. energy: 0.079 local terms energy: -153.604757 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -542.668543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.668543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.073251 (E_RNA) where: Base-Base interactions energy: -400.200 where: short stacking energy: -150.798 Base-Backbone interact. energy: 2.448 local terms energy: -145.321067 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -39.584 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: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -567.113148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.113148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.656127 (E_RNA) where: Base-Base interactions energy: -413.288 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.002 local terms energy: -154.366145 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -514.669084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.669084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.955526 (E_RNA) where: Base-Base interactions energy: -380.962 where: short stacking energy: -140.688 Base-Backbone interact. energy: -0.709 local terms energy: -134.284408 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -39.171 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -520.320184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.320184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.330582 (E_RNA) where: Base-Base interactions energy: -395.378 where: short stacking energy: -146.083 Base-Backbone interact. energy: 4.982 local terms energy: -129.934255 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -503.691062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.691062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.034785 (E_RNA) where: Base-Base interactions energy: -377.250 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.830 local terms energy: -131.954454 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 6.344 (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: 108 Temperature: 1.300000 Total energy: -502.524986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.524986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.784289 (E_RNA) where: Base-Base interactions energy: -391.434 where: short stacking energy: -149.993 Base-Backbone interact. energy: 0.159 local terms energy: -112.509544 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -456.150765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.150765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.712821 (E_RNA) where: Base-Base interactions energy: -343.376 where: short stacking energy: -126.350 Base-Backbone interact. energy: -0.610 local terms energy: -119.727453 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -600.478765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.478765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.620709 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.008 local terms energy: -168.354370 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -51.887 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: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -593.811853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.811853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.224035 (E_RNA) where: Base-Base interactions energy: -433.556 where: short stacking energy: -165.147 Base-Backbone interact. energy: 0.116 local terms energy: -161.242289 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -583.015707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.015707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.559242 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.008 local terms energy: -159.419936 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -49.010 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: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -577.241640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.241640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.585121 (E_RNA) where: Base-Base interactions energy: -427.040 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.281 local terms energy: -150.264356 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -536.828719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.828719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.278044 (E_RNA) where: Base-Base interactions energy: -389.296 where: short stacking energy: -144.538 Base-Backbone interact. energy: 1.386 local terms energy: -149.368032 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -524.021431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.021431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.880000 (E_RNA) where: Base-Base interactions energy: -385.691 where: short stacking energy: -139.665 Base-Backbone interact. energy: 1.203 local terms energy: -140.458586 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -529.909427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.909427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.586861 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.927 local terms energy: -138.422612 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -511.000944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.000944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.951338 (E_RNA) where: Base-Base interactions energy: -385.876 where: short stacking energy: -142.352 Base-Backbone interact. energy: -1.402 local terms energy: -124.673057 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -41.294 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: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -501.563231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.563231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.984029 (E_RNA) where: Base-Base interactions energy: -373.566 where: short stacking energy: -136.528 Base-Backbone interact. energy: 2.627 local terms energy: -136.045249 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -466.533856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.533856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.325653 (E_RNA) where: Base-Base interactions energy: -355.603 where: short stacking energy: -135.555 Base-Backbone interact. energy: 0.797 local terms energy: -118.520037 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -593.551169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.551169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.680746 (E_RNA) where: Base-Base interactions energy: -432.504 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.002 local terms energy: -161.174539 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -593.590527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.590527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.805517 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.001 local terms energy: -161.677891 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -591.271078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.271078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.440647 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -173.381 Base-Backbone interact. energy: 1.031 local terms energy: -156.707958 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -48.967 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: 110 Temperature: 1.050000 Total energy: -573.589175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.589175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.103734 (E_RNA) where: Base-Base interactions energy: -429.291 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.004 local terms energy: -144.808247 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -48.608 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: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -536.791048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.791048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.463107 (E_RNA) where: Base-Base interactions energy: -388.451 where: short stacking energy: -141.993 Base-Backbone interact. energy: -0.004 local terms energy: -149.007866 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -42.754 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: 110 Temperature: 1.150000 Total energy: -521.863020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.863020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.577132 (E_RNA) where: Base-Base interactions energy: -386.300 where: short stacking energy: -142.871 Base-Backbone interact. energy: -0.213 local terms energy: -136.780959 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -511.799260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.799260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.941311 (E_RNA) where: Base-Base interactions energy: -377.174 where: short stacking energy: -143.534 Base-Backbone interact. energy: -1.067 local terms energy: -136.058085 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -518.584243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.584243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.672983 (E_RNA) where: Base-Base interactions energy: -381.614 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.330 local terms energy: -137.729554 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -470.551945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.551945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.718860 (E_RNA) where: Base-Base interactions energy: -358.775 where: short stacking energy: -137.203 Base-Backbone interact. energy: -0.777 local terms energy: -121.166953 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 10.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -474.166884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.166884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.771968 (E_RNA) where: Base-Base interactions energy: -356.582 where: short stacking energy: -129.057 Base-Backbone interact. energy: -1.250 local terms energy: -119.939285 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -32.610 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: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -587.552007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.667802 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.051 local terms energy: -150.599877 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -47.182 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: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -595.207933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.207933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.792470 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.416 local terms energy: -160.541165 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -589.976037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.976037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.193250 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.072 local terms energy: -162.489778 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -48.600 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: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -550.487145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.487145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.995591 (E_RNA) where: Base-Base interactions energy: -411.536 where: short stacking energy: -157.353 Base-Backbone interact. energy: 2.544 local terms energy: -142.004169 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -568.745307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.745307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.519658 (E_RNA) where: Base-Base interactions energy: -422.429 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.000 local terms energy: -147.090382 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -539.644724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.644724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.214009 (E_RNA) where: Base-Base interactions energy: -402.231 where: short stacking energy: -149.990 Base-Backbone interact. energy: 2.035 local terms energy: -140.017500 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -515.930038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.930038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.209176 (E_RNA) where: Base-Base interactions energy: -389.759 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.609 local terms energy: -126.256410 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -502.647674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.647674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.751823 (E_RNA) where: Base-Base interactions energy: -373.286 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.309 local terms energy: -136.357828 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -447.259925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.259925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.769093 (E_RNA) where: Base-Base interactions energy: -329.547 where: short stacking energy: -123.124 Base-Backbone interact. energy: -0.905 local terms energy: -123.316197 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -483.346159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.346159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.156261 (E_RNA) where: Base-Base interactions energy: -374.734 where: short stacking energy: -137.935 Base-Backbone interact. energy: -0.010 local terms energy: -114.412927 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -38.679 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: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -602.378057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.378057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.501040 (E_RNA) where: Base-Base interactions energy: -439.256 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.008 local terms energy: -163.237612 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -590.814811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.814811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.957575 (E_RNA) where: Base-Base interactions energy: -437.074 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.281 local terms energy: -154.175136 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.143 (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: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -547.117953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.117953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.193697 (E_RNA) where: Base-Base interactions energy: -408.262 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.010 local terms energy: -139.921719 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -576.314640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.314640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.840788 (E_RNA) where: Base-Base interactions energy: -416.811 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.003 local terms energy: -160.026253 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -570.953382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.953382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.466450 (E_RNA) where: Base-Base interactions energy: -423.413 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.002 local terms energy: -148.051261 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -48.204 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: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -532.437386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.437386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663393 (E_RNA) where: Base-Base interactions energy: -388.999 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.257 local terms energy: -143.738849 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -514.172473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.172473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.475236 (E_RNA) where: Base-Base interactions energy: -386.040 where: short stacking energy: -145.202 Base-Backbone interact. energy: -0.651 local terms energy: -130.622766 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -507.887004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.887004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.076660 (E_RNA) where: Base-Base interactions energy: -376.008 where: short stacking energy: -139.593 Base-Backbone interact. energy: 1.673 local terms energy: -135.780423 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -507.594051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.594051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.330291 (E_RNA) where: Base-Base interactions energy: -371.296 where: short stacking energy: -139.954 Base-Backbone interact. energy: 0.384 local terms energy: -140.418096 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -461.464558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.464558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.158151 (E_RNA) where: Base-Base interactions energy: -348.821 where: short stacking energy: -133.381 Base-Backbone interact. energy: -0.581 local terms energy: -121.756897 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 9.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -598.023132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.297046 (E_RNA) where: Base-Base interactions energy: -435.632 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.280 local terms energy: -162.385471 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -51.039 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: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -596.359052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.359052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.453991 (E_RNA) where: Base-Base interactions energy: -436.671 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.006 local terms energy: -159.776644 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -556.187867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.187867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.956496 (E_RNA) where: Base-Base interactions energy: -405.918 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.651 local terms energy: -150.387314 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -41.320 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: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -572.606883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.029906 (E_RNA) where: Base-Base interactions energy: -409.248 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.003 local terms energy: -163.778888 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -49.432 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: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -570.949688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.949688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.178789 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.043 local terms energy: -147.434507 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -537.388833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.388833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.518826 (E_RNA) where: Base-Base interactions energy: -403.673 where: short stacking energy: -146.777 Base-Backbone interact. energy: -0.017 local terms energy: -133.828966 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -518.605001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.605001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.146331 (E_RNA) where: Base-Base interactions energy: -376.909 where: short stacking energy: -145.388 Base-Backbone interact. energy: -0.589 local terms energy: -146.970561 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -518.500897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.500897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.682095 (E_RNA) where: Base-Base interactions energy: -375.749 where: short stacking energy: -136.181 Base-Backbone interact. energy: -0.302 local terms energy: -143.800837 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -492.045802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.045802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.311973 (E_RNA) where: Base-Base interactions energy: -364.047 where: short stacking energy: -136.768 Base-Backbone interact. energy: -1.078 local terms energy: -129.186905 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -457.193919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.193919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.206632 (E_RNA) where: Base-Base interactions energy: -349.053 where: short stacking energy: -136.891 Base-Backbone interact. energy: -1.386 local terms energy: -113.767795 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -602.794204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.794204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.171479 (E_RNA) where: Base-Base interactions energy: -442.103 where: short stacking energy: -175.997 Base-Backbone interact. energy: -0.001 local terms energy: -161.068054 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -589.909576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.909576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.031280 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.002 local terms energy: -165.699976 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -578.419740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.419740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.869174 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.011 local terms energy: -147.194413 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -46.516 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: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -545.609569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.609569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.120741 (E_RNA) where: Base-Base interactions energy: -403.145 where: short stacking energy: -151.332 Base-Backbone interact. energy: 0.291 local terms energy: -143.807362 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -564.253737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.253737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.339145 (E_RNA) where: Base-Base interactions energy: -415.375 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.486 local terms energy: -148.478572 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -529.171187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.171187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.974192 (E_RNA) where: Base-Base interactions energy: -396.792 where: short stacking energy: -150.815 Base-Backbone interact. energy: 4.135 local terms energy: -137.318095 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -41.421 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: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -524.941457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.941457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.629317 (E_RNA) where: Base-Base interactions energy: -387.725 where: short stacking energy: -142.332 Base-Backbone interact. energy: 0.634 local terms energy: -139.390013 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -507.685051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.685051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.236541 (E_RNA) where: Base-Base interactions energy: -377.058 where: short stacking energy: -141.790 Base-Backbone interact. energy: -0.499 local terms energy: -137.392252 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -506.004317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.004317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.223758 (E_RNA) where: Base-Base interactions energy: -381.051 where: short stacking energy: -137.865 Base-Backbone interact. energy: 3.458 local terms energy: -130.630747 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -36.990 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: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -458.414719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.414719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.637770 (E_RNA) where: Base-Base interactions energy: -329.430 where: short stacking energy: -124.871 Base-Backbone interact. energy: -0.841 local terms energy: -138.366077 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 10.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -592.330606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.330606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.755325 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.001 local terms energy: -169.762213 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -591.795038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017487 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.000 local terms energy: -162.471395 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -579.866379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.866379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.896196 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.450 local terms energy: -161.807492 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -46.544 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: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -569.737522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.737522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.199076 (E_RNA) where: Base-Base interactions energy: -423.057 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.002 local terms energy: -147.140153 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -48.560 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: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -530.141357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.141357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.776149 (E_RNA) where: Base-Base interactions energy: -388.994 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.139 local terms energy: -142.821733 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -532.874297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.874297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.216622 (E_RNA) where: Base-Base interactions energy: -408.527 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.156 local terms energy: -124.533002 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -41.168 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: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -528.916214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.916214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.759313 (E_RNA) where: Base-Base interactions energy: -397.635 where: short stacking energy: -155.744 Base-Backbone interact. energy: 3.161 local terms energy: -135.798414 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -496.275719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.275719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.534353 (E_RNA) where: Base-Base interactions energy: -359.997 where: short stacking energy: -136.442 Base-Backbone interact. energy: -0.190 local terms energy: -138.980892 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -496.512175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.512175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.028754 (E_RNA) where: Base-Base interactions energy: -374.159 where: short stacking energy: -134.856 Base-Backbone interact. energy: 0.127 local terms energy: -122.996579 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -36.002 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: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -457.574433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.574433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.117276 (E_RNA) where: Base-Base interactions energy: -352.725 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.739 local terms energy: -112.653169 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -601.843554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.843554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.049170 (E_RNA) where: Base-Base interactions energy: -441.621 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.696 local terms energy: -159.731979 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -589.618591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.618591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779799 (E_RNA) where: Base-Base interactions energy: -426.351 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.003 local terms energy: -163.426088 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -574.744618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.744618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.949178 (E_RNA) where: Base-Base interactions energy: -431.087 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.001 local terms energy: -143.860893 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -576.209189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.209189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.795883 (E_RNA) where: Base-Base interactions energy: -431.074 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.016 local terms energy: -145.705968 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -48.424 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: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -523.496251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.496251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.007030 (E_RNA) where: Base-Base interactions energy: -394.759 where: short stacking energy: -147.740 Base-Backbone interact. energy: 2.037 local terms energy: -131.284806 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -41.022 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: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -524.763573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.763573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.318403 (E_RNA) where: Base-Base interactions energy: -389.354 where: short stacking energy: -145.234 Base-Backbone interact. energy: 1.071 local terms energy: -137.034869 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -536.510001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.510001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.840895 (E_RNA) where: Base-Base interactions energy: -407.612 where: short stacking energy: -152.054 Base-Backbone interact. energy: 0.469 local terms energy: -130.737264 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -500.072195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.072195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.264671 (E_RNA) where: Base-Base interactions energy: -366.185 where: short stacking energy: -135.030 Base-Backbone interact. energy: -0.388 local terms energy: -136.691917 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -474.844683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.844683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.415452 (E_RNA) where: Base-Base interactions energy: -356.241 where: short stacking energy: -127.545 Base-Backbone interact. energy: -0.106 local terms energy: -127.068854 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 8.571 (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: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -471.968465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.968465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.242675 (E_RNA) where: Base-Base interactions energy: -369.534 where: short stacking energy: -132.082 Base-Backbone interact. energy: 6.939 local terms energy: -116.647596 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -602.891894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.891894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.996892 (E_RNA) where: Base-Base interactions energy: -433.279 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.002 local terms energy: -169.864443 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -591.127015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.127015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.246243 (E_RNA) where: Base-Base interactions energy: -429.099 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.006 local terms energy: -162.141675 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.149 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: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -588.923699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.923699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.051513 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -173.120 Base-Backbone interact. energy: -0.002 local terms energy: -155.094964 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -573.546335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.546335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.184170 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.002 local terms energy: -157.660604 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -50.234 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: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -524.654277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.654277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.839616 (E_RNA) where: Base-Base interactions energy: -382.245 where: short stacking energy: -140.069 Base-Backbone interact. energy: 0.125 local terms energy: -143.719475 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -37.221 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: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -542.350801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.350801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.763457 (E_RNA) where: Base-Base interactions energy: -397.118 where: short stacking energy: -146.747 Base-Backbone interact. energy: -0.122 local terms energy: -146.374785 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -532.796920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.796920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.455186 (E_RNA) where: Base-Base interactions energy: -394.820 where: short stacking energy: -145.865 Base-Backbone interact. energy: 1.450 local terms energy: -140.085811 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -44.723 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: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -500.610600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.610600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.017320 (E_RNA) where: Base-Base interactions energy: -374.569 where: short stacking energy: -139.562 Base-Backbone interact. energy: -1.262 local terms energy: -132.186374 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -492.686148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.686148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.091603 (E_RNA) where: Base-Base interactions energy: -369.566 where: short stacking energy: -138.045 Base-Backbone interact. energy: 0.141 local terms energy: -127.154503 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -468.401926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.401926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.343308 (E_RNA) where: Base-Base interactions energy: -356.582 where: short stacking energy: -136.707 Base-Backbone interact. energy: 0.206 local terms energy: -118.967570 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -596.536072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.536072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737694 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.001 local terms energy: -162.149758 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -593.518259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.518259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.380623 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.041 local terms energy: -157.696705 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -585.554322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.554322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.560395 (E_RNA) where: Base-Base interactions energy: -430.416 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.001 local terms energy: -155.143488 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -576.025669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.025669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.783073 (E_RNA) where: Base-Base interactions energy: -424.155 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.009 local terms energy: -152.618994 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -48.555 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: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -547.049515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.049515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.650814 (E_RNA) where: Base-Base interactions energy: -402.779 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.088 local terms energy: -144.783041 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -529.169273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.169273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.932338 (E_RNA) where: Base-Base interactions energy: -386.021 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.007 local terms energy: -143.904090 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -529.784548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.784548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.514240 (E_RNA) where: Base-Base interactions energy: -390.681 where: short stacking energy: -148.072 Base-Backbone interact. energy: 0.905 local terms energy: -141.163169 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -490.500678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.500678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.502788 (E_RNA) where: Base-Base interactions energy: -363.451 where: short stacking energy: -137.773 Base-Backbone interact. energy: -0.865 local terms energy: -128.187225 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. 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: -471.969485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.969485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.924056 (E_RNA) where: Base-Base interactions energy: -344.000 where: short stacking energy: -127.276 Base-Backbone interact. energy: 1.500 local terms energy: -131.424286 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -490.107228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.107228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.003105 (E_RNA) where: Base-Base interactions energy: -369.663 where: short stacking energy: -147.533 Base-Backbone interact. energy: 0.569 local terms energy: -126.908965 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -589.223805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.223805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.349378 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.005 local terms energy: -162.359291 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -596.775349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.775349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.062077 (E_RNA) where: Base-Base interactions energy: -431.918 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.001 local terms energy: -165.143793 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -587.253173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.253173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.354899 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.000 local terms energy: -155.393551 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -580.867080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.867080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.058247 (E_RNA) where: Base-Base interactions energy: -418.850 where: short stacking energy: -162.816 Base-Backbone interact. energy: 1.158 local terms energy: -163.366635 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -47.654 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: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -544.097475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.097475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.629135 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -153.710 Base-Backbone interact. energy: 0.079 local terms energy: -147.688281 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -43.932 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: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -533.386054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.386054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.306299 (E_RNA) where: Base-Base interactions energy: -386.071 where: short stacking energy: -147.025 Base-Backbone interact. energy: -0.480 local terms energy: -147.755366 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -520.592303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.592303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.953219 (E_RNA) where: Base-Base interactions energy: -392.635 where: short stacking energy: -147.579 Base-Backbone interact. energy: -0.581 local terms energy: -127.736928 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -506.786231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.786231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.699668 (E_RNA) where: Base-Base interactions energy: -382.453 where: short stacking energy: -133.357 Base-Backbone interact. energy: 0.677 local terms energy: -126.923414 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 1.913 (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: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -484.677844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.677844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.886864 (E_RNA) where: Base-Base interactions energy: -356.243 where: short stacking energy: -132.468 Base-Backbone interact. energy: 2.467 local terms energy: -134.111123 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -481.705120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.705120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.179316 (E_RNA) where: Base-Base interactions energy: -353.734 where: short stacking energy: -138.951 Base-Backbone interact. energy: -0.036 local terms energy: -130.799796 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -587.782415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.782415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.834336 (E_RNA) where: Base-Base interactions energy: -428.846 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.001 local terms energy: -158.987382 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -583.683818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.683818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.044846 (E_RNA) where: Base-Base interactions energy: -428.888 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.039 local terms energy: -155.118111 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -580.098885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.098885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.599679 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.004 local terms energy: -152.353979 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -578.165963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.165963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450950 (E_RNA) where: Base-Base interactions energy: -428.093 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.005 local terms energy: -150.352923 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -549.109414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.109414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.406761 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -155.049 Base-Backbone interact. energy: 1.908 local terms energy: -142.313114 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -535.213515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.213515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.498530 (E_RNA) where: Base-Base interactions energy: -384.543 where: short stacking energy: -143.953 Base-Backbone interact. energy: -0.754 local terms energy: -151.201570 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -508.335277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.335277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.048012 (E_RNA) where: Base-Base interactions energy: -370.868 where: short stacking energy: -140.577 Base-Backbone interact. energy: 5.770 local terms energy: -145.949580 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -36.991 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: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -524.322215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.322215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.485177 (E_RNA) where: Base-Base interactions energy: -395.045 where: short stacking energy: -150.467 Base-Backbone interact. energy: 3.993 local terms energy: -133.433693 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -476.487205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.487205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.004921 (E_RNA) where: Base-Base interactions energy: -355.623 where: short stacking energy: -137.328 Base-Backbone interact. energy: -0.356 local terms energy: -125.025986 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 4.518 (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: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -460.967310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.967310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.652885 (E_RNA) where: Base-Base interactions energy: -343.759 where: short stacking energy: -123.072 Base-Backbone interact. energy: -0.661 local terms energy: -119.519856 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -604.967819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.967819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.038248 (E_RNA) where: Base-Base interactions energy: -441.753 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.001 local terms energy: -163.283444 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -595.679064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.679064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.962846 (E_RNA) where: Base-Base interactions energy: -424.192 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.002 local terms energy: -171.769505 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -50.618 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: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -575.987055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.987055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.354518 (E_RNA) where: Base-Base interactions energy: -421.709 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.001 local terms energy: -154.644552 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -547.019646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.019646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.591247 (E_RNA) where: Base-Base interactions energy: -403.757 where: short stacking energy: -157.781 Base-Backbone interact. energy: 1.425 local terms energy: -146.470846 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -569.746486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.746486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.345408 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.019 local terms energy: -144.538156 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -518.438399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.438399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.051323 (E_RNA) where: Base-Base interactions energy: -382.301 where: short stacking energy: -139.216 Base-Backbone interact. energy: 0.742 local terms energy: -138.491847 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -37.040 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: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -537.325720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.325720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.200492 (E_RNA) where: Base-Base interactions energy: -392.882 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.031 local terms energy: -145.591946 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -519.083913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.083913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.529078 (E_RNA) where: Base-Base interactions energy: -385.716 where: short stacking energy: -145.880 Base-Backbone interact. energy: -0.035 local terms energy: -133.778326 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -476.055964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.055964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.795673 (E_RNA) where: Base-Base interactions energy: -344.302 where: short stacking energy: -128.256 Base-Backbone interact. energy: 0.059 local terms energy: -137.553040 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -38.997 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: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -483.539134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.539134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.915718 (E_RNA) where: Base-Base interactions energy: -368.288 where: short stacking energy: -132.058 Base-Backbone interact. energy: 0.658 local terms energy: -118.285674 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -601.692406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.692406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.046602 (E_RNA) where: Base-Base interactions energy: -429.052 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.001 local terms energy: -173.170834 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -594.265197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.265197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.752125 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.588 local terms energy: -157.231857 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -559.624578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.624578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.869414 (E_RNA) where: Base-Base interactions energy: -408.122 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.325 local terms energy: -151.616145 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -581.497148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.497148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.697374 (E_RNA) where: Base-Base interactions energy: -415.260 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.004 local terms energy: -166.433297 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -571.300271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.300271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.514517 (E_RNA) where: Base-Base interactions energy: -423.474 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.017 local terms energy: -148.022832 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -515.964004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.964004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.381308 (E_RNA) where: Base-Base interactions energy: -384.817 where: short stacking energy: -140.387 Base-Backbone interact. energy: 0.597 local terms energy: -134.161067 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -39.560 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: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -519.975144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.975144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.114019 (E_RNA) where: Base-Base interactions energy: -375.273 where: short stacking energy: -139.784 Base-Backbone interact. energy: 0.952 local terms energy: -146.792752 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -526.414824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.414824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.737473 (E_RNA) where: Base-Base interactions energy: -396.395 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.087 local terms energy: -131.315815 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -466.806718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.806718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.387079 (E_RNA) where: Base-Base interactions energy: -353.238 where: short stacking energy: -129.203 Base-Backbone interact. energy: -0.299 local terms energy: -116.850345 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -36.173 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: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -478.188173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.188173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.701221 (E_RNA) where: Base-Base interactions energy: -359.387 where: short stacking energy: -129.544 Base-Backbone interact. energy: 4.469 local terms energy: -127.783671 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -605.599400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.599400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.721350 (E_RNA) where: Base-Base interactions energy: -438.714 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.124 local terms energy: -166.882956 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -50.835 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: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -598.818770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.818770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.056456 (E_RNA) where: Base-Base interactions energy: -436.671 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.004 local terms energy: -162.381862 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -551.180650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.180650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.645068 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -152.195 Base-Backbone interact. energy: 5.285 local terms energy: -147.034350 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -578.717732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.717732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.916847 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.012 local terms energy: -158.004775 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -572.053407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.053407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.273764 (E_RNA) where: Base-Base interactions energy: -424.791 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.006 local terms energy: -147.476944 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -531.001510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.001510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.626912 (E_RNA) where: Base-Base interactions energy: -394.603 where: short stacking energy: -141.292 Base-Backbone interact. energy: 0.233 local terms energy: -137.257482 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -43.386 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: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -512.547540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.547540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.822638 (E_RNA) where: Base-Base interactions energy: -377.320 where: short stacking energy: -139.091 Base-Backbone interact. energy: -0.864 local terms energy: -136.638751 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 2.275 (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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -515.779948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.779948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.019395 (E_RNA) where: Base-Base interactions energy: -380.796 where: short stacking energy: -141.010 Base-Backbone interact. energy: -0.074 local terms energy: -136.149448 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -41.138 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: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -470.171888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.171888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.513425 (E_RNA) where: Base-Base interactions energy: -350.706 where: short stacking energy: -136.291 Base-Backbone interact. energy: -1.981 local terms energy: -130.827405 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 13.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -482.162725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.162725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.490608 (E_RNA) where: Base-Base interactions energy: -369.148 where: short stacking energy: -136.051 Base-Backbone interact. energy: 0.423 local terms energy: -119.766307 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -596.149614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.149614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.677068 (E_RNA) where: Base-Base interactions energy: -436.039 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.000 local terms energy: -160.638045 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.708 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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -599.376751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.631136 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.001 local terms energy: -167.836579 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -49.775 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -589.983525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.221932 (E_RNA) where: Base-Base interactions energy: -422.328 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.002 local terms energy: -167.892843 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -51.371 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: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -551.903271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.903271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.608379 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -156.574 Base-Backbone interact. energy: 2.088 local terms energy: -144.368637 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -39.372 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: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -565.204189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.204189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.417962 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.001 local terms energy: -147.335279 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -536.494072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.494072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.176643 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -149.865 Base-Backbone interact. energy: 0.523 local terms energy: -138.702110 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -41.378 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: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -529.367681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.367681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.029611 (E_RNA) where: Base-Base interactions energy: -393.841 where: short stacking energy: -150.562 Base-Backbone interact. energy: 1.418 local terms energy: -137.607065 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -43.580 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: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -497.369660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.369660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.031185 (E_RNA) where: Base-Base interactions energy: -366.841 where: short stacking energy: -129.274 Base-Backbone interact. energy: 1.789 local terms energy: -137.979218 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -479.082607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.082607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.620514 (E_RNA) where: Base-Base interactions energy: -364.152 where: short stacking energy: -136.949 Base-Backbone interact. energy: 0.107 local terms energy: -120.575623 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -493.440109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.440109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.632540 (E_RNA) where: Base-Base interactions energy: -360.542 where: short stacking energy: -132.489 Base-Backbone interact. energy: -0.729 local terms energy: -137.362230 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -596.860656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.860656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.287215 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.001 local terms energy: -167.760258 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -595.373945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.373945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.522678 (E_RNA) where: Base-Base interactions energy: -437.714 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.001 local terms energy: -157.807975 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -52.617 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: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -589.026345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.026345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.778426 (E_RNA) where: Base-Base interactions energy: -427.831 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.287 local terms energy: -161.660994 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -49.230 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: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -573.683931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.683931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.024473 (E_RNA) where: Base-Base interactions energy: -418.831 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.001 local terms energy: -155.192870 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -546.214647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.214647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.765725 (E_RNA) where: Base-Base interactions energy: -400.169 where: short stacking energy: -149.691 Base-Backbone interact. energy: 1.495 local terms energy: -149.092204 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 1.551 (S_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: -526.823591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.823591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.238295 (E_RNA) where: Base-Base interactions energy: -377.111 where: short stacking energy: -147.566 Base-Backbone interact. energy: 2.166 local terms energy: -152.293480 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -520.460749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.460749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.554755 (E_RNA) where: Base-Base interactions energy: -393.065 where: short stacking energy: -145.765 Base-Backbone interact. energy: -0.158 local terms energy: -128.332045 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -40.706 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: 125 Temperature: 1.250000 Total energy: -488.936264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.936264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.639021 (E_RNA) where: Base-Base interactions energy: -356.508 where: short stacking energy: -129.172 Base-Backbone interact. energy: -0.977 local terms energy: -134.153772 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 2.703 (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: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -486.133749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.133749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.518844 (E_RNA) where: Base-Base interactions energy: -369.415 where: short stacking energy: -132.288 Base-Backbone interact. energy: 1.093 local terms energy: -119.196789 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -488.871783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.871783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.248254 (E_RNA) where: Base-Base interactions energy: -368.731 where: short stacking energy: -136.219 Base-Backbone interact. energy: -0.602 local terms energy: -125.915601 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -601.826710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.826710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.964593 (E_RNA) where: Base-Base interactions energy: -444.398 where: short stacking energy: -171.866 Base-Backbone interact. energy: -0.000 local terms energy: -157.566736 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -50.778 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: 126 Temperature: 0.950000 Total energy: -596.052328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.052328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.119255 (E_RNA) where: Base-Base interactions energy: -436.226 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.001 local terms energy: -159.892711 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -580.665470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.665470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.845499 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.042 local terms energy: -146.961973 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -578.351785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.351785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.688556 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.000 local terms energy: -153.022953 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.374 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: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -543.128104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.128104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.493934 (E_RNA) where: Base-Base interactions energy: -405.737 where: short stacking energy: -149.590 Base-Backbone interact. energy: 3.208 local terms energy: -142.600116 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -542.405714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.405714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.802908 (E_RNA) where: Base-Base interactions energy: -395.659 where: short stacking energy: -145.640 Base-Backbone interact. energy: -0.056 local terms energy: -147.087568 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -516.212073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.212073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.950193 (E_RNA) where: Base-Base interactions energy: -374.477 where: short stacking energy: -140.752 Base-Backbone interact. energy: -0.362 local terms energy: -145.111343 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -501.610534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.610534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.900448 (E_RNA) where: Base-Base interactions energy: -373.968 where: short stacking energy: -140.413 Base-Backbone interact. energy: -0.103 local terms energy: -127.828824 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -494.677094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.677094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.288060 (E_RNA) where: Base-Base interactions energy: -382.421 where: short stacking energy: -139.198 Base-Backbone interact. energy: -1.790 local terms energy: -112.076656 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -37.141 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: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -486.021181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.021181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.409236 (E_RNA) where: Base-Base interactions energy: -359.045 where: short stacking energy: -127.485 Base-Backbone interact. energy: -0.324 local terms energy: -128.040031 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -604.660157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.660157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.917888 (E_RNA) where: Base-Base interactions energy: -434.444 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.001 local terms energy: -170.472661 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -595.946493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.946493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.102708 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.000 local terms energy: -162.423675 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -594.899828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.899828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.987584 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.002 local terms energy: -161.689602 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -573.142683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.142683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.449375 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.990 local terms energy: -149.161196 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -546.597513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.597513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.079608 (E_RNA) where: Base-Base interactions energy: -411.118 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.855 local terms energy: -136.090952 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -532.438821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.438821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.707425 (E_RNA) where: Base-Base interactions energy: -392.467 where: short stacking energy: -149.800 Base-Backbone interact. energy: 2.643 local terms energy: -142.883385 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -501.446701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.446701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.242682 (E_RNA) where: Base-Base interactions energy: -370.943 where: short stacking energy: -138.053 Base-Backbone interact. energy: -0.014 local terms energy: -132.286284 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -37.387 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: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -525.105044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.105044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.868156 (E_RNA) where: Base-Base interactions energy: -385.769 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.765 local terms energy: -140.333815 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 1.763 (S_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: 127 Temperature: 1.300000 Total energy: -509.389241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.389241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.918630 (E_RNA) where: Base-Base interactions energy: -380.226 where: short stacking energy: -137.622 Base-Backbone interact. energy: 2.262 local terms energy: -131.954900 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -481.865835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.865835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.376162 (E_RNA) where: Base-Base interactions energy: -367.584 where: short stacking energy: -134.365 Base-Backbone interact. energy: 1.353 local terms energy: -116.145661 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -598.440654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.440654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.949527 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -170.602 Base-Backbone interact. energy: -0.001 local terms energy: -163.815757 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -49.740 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: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -592.420239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.420239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.783467 (E_RNA) where: Base-Base interactions energy: -434.474 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.239 local terms energy: -158.084220 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -592.059049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.059049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.293304 (E_RNA) where: Base-Base interactions energy: -431.206 where: short stacking energy: -172.293 Base-Backbone interact. energy: -0.003 local terms energy: -161.084987 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -587.331298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.331298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.831665 (E_RNA) where: Base-Base interactions energy: -437.462 where: short stacking energy: -174.389 Base-Backbone interact. energy: -0.001 local terms energy: -150.368774 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -544.397318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.397318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.700043 (E_RNA) where: Base-Base interactions energy: -403.826 where: short stacking energy: -152.416 Base-Backbone interact. energy: 2.018 local terms energy: -143.891173 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -42.355 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: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -533.101147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.101147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.612121 (E_RNA) where: Base-Base interactions energy: -402.300 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.084 local terms energy: -131.228068 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -510.800014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.800014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.603355 (E_RNA) where: Base-Base interactions energy: -367.302 where: short stacking energy: -132.615 Base-Backbone interact. energy: -1.120 local terms energy: -144.181500 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -497.446418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.446418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.756729 (E_RNA) where: Base-Base interactions energy: -362.581 where: short stacking energy: -135.543 Base-Backbone interact. energy: -1.196 local terms energy: -135.980242 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -474.215802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.215802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.152098 (E_RNA) where: Base-Base interactions energy: -349.363 where: short stacking energy: -124.811 Base-Backbone interact. energy: -0.410 local terms energy: -127.378982 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -31.983 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: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -489.361917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.361917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.852336 (E_RNA) where: Base-Base interactions energy: -366.545 where: short stacking energy: -133.217 Base-Backbone interact. energy: -0.201 local terms energy: -123.106629 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -600.230753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.230753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.863407 (E_RNA) where: Base-Base interactions energy: -432.760 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.008 local terms energy: -168.095455 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.690 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: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -594.071104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.071104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.055480 (E_RNA) where: Base-Base interactions energy: -436.048 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.001 local terms energy: -159.006640 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.984 (S_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: -591.741962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.741962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.963451 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.002 local terms energy: -173.084666 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -586.902940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.902940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.993958 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.867 local terms energy: -162.476816 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -49.440 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: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -549.587828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.587828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.777684 (E_RNA) where: Base-Base interactions energy: -405.510 where: short stacking energy: -144.547 Base-Backbone interact. energy: 0.293 local terms energy: -144.561124 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -506.298672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.298672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.624592 (E_RNA) where: Base-Base interactions energy: -380.973 where: short stacking energy: -137.223 Base-Backbone interact. energy: -0.668 local terms energy: -125.983987 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -36.576 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: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -529.980732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.980732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.027004 (E_RNA) where: Base-Base interactions energy: -393.286 where: short stacking energy: -147.487 Base-Backbone interact. energy: -0.319 local terms energy: -137.421955 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -38.898 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: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -489.786157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.786157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.425706 (E_RNA) where: Base-Base interactions energy: -356.108 where: short stacking energy: -127.122 Base-Backbone interact. energy: -1.077 local terms energy: -135.240238 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -38.017 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: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -473.068866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.068866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.773114 (E_RNA) where: Base-Base interactions energy: -355.625 where: short stacking energy: -134.660 Base-Backbone interact. energy: 0.517 local terms energy: -123.665240 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 5.704 (S_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: 129 Temperature: 1.350000 Total energy: -494.568991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.568991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.740725 (E_RNA) where: Base-Base interactions energy: -364.587 where: short stacking energy: -142.271 Base-Backbone interact. energy: 0.083 local terms energy: -131.236149 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -603.739340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.739340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.012144 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.001 local terms energy: -176.118729 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -593.007445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.007445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.243201 (E_RNA) where: Base-Base interactions energy: -437.869 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.001 local terms energy: -155.373395 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -587.476292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.476292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.036680 (E_RNA) where: Base-Base interactions energy: -429.853 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.001 local terms energy: -158.183588 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -581.591537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.591537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.884035 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.041 local terms energy: -149.752791 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -540.655751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.655751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.204208 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -152.552 Base-Backbone interact. energy: 0.374 local terms energy: -132.307740 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -508.934576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.934576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.727588 (E_RNA) where: Base-Base interactions energy: -373.736 where: short stacking energy: -140.157 Base-Backbone interact. energy: -0.638 local terms energy: -136.353198 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -537.112395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.112395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.313759 (E_RNA) where: Base-Base interactions energy: -391.058 where: short stacking energy: -142.792 Base-Backbone interact. energy: -0.158 local terms energy: -146.097005 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -479.307367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.307367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.462176 (E_RNA) where: Base-Base interactions energy: -357.316 where: short stacking energy: -133.928 Base-Backbone interact. energy: -0.458 local terms energy: -123.689047 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 2.155 (S_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: 130 Temperature: 1.300000 Total energy: -489.522840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.522840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.283225 (E_RNA) where: Base-Base interactions energy: -377.080 where: short stacking energy: -142.045 Base-Backbone interact. energy: -0.268 local terms energy: -112.935032 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -37.808 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: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -466.550179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.550179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.252115 (E_RNA) where: Base-Base interactions energy: -352.409 where: short stacking energy: -129.601 Base-Backbone interact. energy: -0.372 local terms energy: -115.471315 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -598.897618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.897618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.222283 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.121 local terms energy: -165.104764 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -597.863052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.863052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.906543 (E_RNA) where: Base-Base interactions energy: -434.275 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.002 local terms energy: -163.629393 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -576.256254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.256254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.375575 (E_RNA) where: Base-Base interactions energy: -417.391 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.112 local terms energy: -161.708531 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -585.355900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.355900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.800275 (E_RNA) where: Base-Base interactions energy: -433.898 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.239 local terms energy: -151.662382 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -550.192292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.192292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.804859 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -146.485 Base-Backbone interact. energy: -0.071 local terms energy: -143.876338 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -533.990382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.990382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.463037 (E_RNA) where: Base-Base interactions energy: -398.885 where: short stacking energy: -143.860 Base-Backbone interact. energy: 1.702 local terms energy: -137.279461 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -498.720317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.720317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.058712 (E_RNA) where: Base-Base interactions energy: -375.108 where: short stacking energy: -134.477 Base-Backbone interact. energy: -0.597 local terms energy: -129.354322 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -508.721053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.721053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.371960 (E_RNA) where: Base-Base interactions energy: -379.871 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.060 local terms energy: -129.440831 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -42.219 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: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -472.844603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.844603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.648574 (E_RNA) where: Base-Base interactions energy: -340.863 where: short stacking energy: -127.357 Base-Backbone interact. energy: -0.086 local terms energy: -133.698933 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -482.710052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.710052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.260897 (E_RNA) where: Base-Base interactions energy: -370.963 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.185 local terms energy: -112.112910 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -39.058 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: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -605.776440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.776440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.891165 (E_RNA) where: Base-Base interactions energy: -435.013 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.167 local terms energy: -170.710479 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -582.103519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.103519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.195468 (E_RNA) where: Base-Base interactions energy: -419.078 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.055 local terms energy: -163.061810 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -595.217637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.217637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.598123 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.136 local terms energy: -165.577583 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.672 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: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -580.198713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.198713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.343405 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.001 local terms energy: -155.821230 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -557.329174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.329174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.796529 (E_RNA) where: Base-Base interactions energy: -416.597 where: short stacking energy: -154.782 Base-Backbone interact. energy: 0.713 local terms energy: -141.912053 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -41.200 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: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -531.536759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.536759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.327292 (E_RNA) where: Base-Base interactions energy: -387.174 where: short stacking energy: -139.354 Base-Backbone interact. energy: -0.074 local terms energy: -145.079272 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -40.741 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: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -515.089395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.089395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.166902 (E_RNA) where: Base-Base interactions energy: -379.733 where: short stacking energy: -140.532 Base-Backbone interact. energy: -0.058 local terms energy: -136.375991 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -502.064242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.064242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.609685 (E_RNA) where: Base-Base interactions energy: -378.072 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.037 local terms energy: -126.500300 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -492.812613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.812613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.478974 (E_RNA) where: Base-Base interactions energy: -380.456 where: short stacking energy: -133.031 Base-Backbone interact. energy: -0.224 local terms energy: -116.799091 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -446.683454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.683454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.938379 (E_RNA) where: Base-Base interactions energy: -346.703 where: short stacking energy: -122.019 Base-Backbone interact. energy: 0.277 local terms energy: -101.511861 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -604.213008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.213008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.431088 (E_RNA) where: Base-Base interactions energy: -442.828 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.000 local terms energy: -161.602739 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -584.549168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.549168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.862115 (E_RNA) where: Base-Base interactions energy: -423.861 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.640 local terms energy: -160.361332 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -589.260731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.260731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.802607 (E_RNA) where: Base-Base interactions energy: -429.049 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.319 local terms energy: -160.434209 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -48.305 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -590.645659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.645659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.817253 (E_RNA) where: Base-Base interactions energy: -429.883 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.156 local terms energy: -162.117429 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -542.077458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.077458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.180285 (E_RNA) where: Base-Base interactions energy: -399.263 where: short stacking energy: -148.422 Base-Backbone interact. energy: 0.823 local terms energy: -144.739538 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -42.063 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: 133 Temperature: 1.150000 Total energy: -541.120122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.120122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.480447 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.057 local terms energy: -143.043569 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -518.935860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.935860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.803976 (E_RNA) where: Base-Base interactions energy: -385.899 where: short stacking energy: -144.257 Base-Backbone interact. energy: -0.075 local terms energy: -133.829653 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -41.842 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: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -499.806964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.806964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.474475 (E_RNA) where: Base-Base interactions energy: -370.590 where: short stacking energy: -139.694 Base-Backbone interact. energy: 1.028 local terms energy: -132.912942 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 2.668 (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: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -495.772475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.772475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.574741 (E_RNA) where: Base-Base interactions energy: -359.187 where: short stacking energy: -137.679 Base-Backbone interact. energy: 0.138 local terms energy: -138.525740 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -468.086363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.086363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.380015 (E_RNA) where: Base-Base interactions energy: -354.050 where: short stacking energy: -120.901 Base-Backbone interact. energy: 2.158 local terms energy: -119.488200 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -606.613236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.613236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.220101 (E_RNA) where: Base-Base interactions energy: -441.567 where: short stacking energy: -172.444 Base-Backbone interact. energy: -0.001 local terms energy: -166.076318 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -582.255949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.255949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.450060 (E_RNA) where: Base-Base interactions energy: -422.959 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.170 local terms energy: -159.321398 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -47.768 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: 134 Temperature: 1.000000 Total energy: -588.585286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.585286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.762472 (E_RNA) where: Base-Base interactions energy: -428.324 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.010 local terms energy: -160.428385 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -50.332 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: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -576.142810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.142810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.822604 (E_RNA) where: Base-Base interactions energy: -422.352 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.000 local terms energy: -154.470610 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -548.701258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.701258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.341935 (E_RNA) where: Base-Base interactions energy: -407.933 where: short stacking energy: -152.538 Base-Backbone interact. energy: 0.384 local terms energy: -141.792542 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -40.379 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: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -530.497371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.497371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.753406 (E_RNA) where: Base-Base interactions energy: -393.640 where: short stacking energy: -148.133 Base-Backbone interact. energy: 1.360 local terms energy: -139.473937 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -497.503595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.503595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.835837 (E_RNA) where: Base-Base interactions energy: -367.660 where: short stacking energy: -141.057 Base-Backbone interact. energy: -2.203 local terms energy: -133.972801 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -510.600432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.600432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.343090 (E_RNA) where: Base-Base interactions energy: -374.299 where: short stacking energy: -140.038 Base-Backbone interact. energy: -0.015 local terms energy: -137.029066 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -499.698759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.698759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.511289 (E_RNA) where: Base-Base interactions energy: -372.029 where: short stacking energy: -137.197 Base-Backbone interact. energy: -0.295 local terms energy: -130.187579 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -465.750789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.750789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.378830 (E_RNA) where: Base-Base interactions energy: -345.362 where: short stacking energy: -129.831 Base-Backbone interact. energy: -0.871 local terms energy: -123.146277 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -35.510 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: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -601.320284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.320284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.401914 (E_RNA) where: Base-Base interactions energy: -431.129 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.010 local terms energy: -172.041637 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -586.466013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.466013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.625390 (E_RNA) where: Base-Base interactions energy: -431.620 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.012 local terms energy: -154.993225 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -48.118 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: 135 Temperature: 1.000000 Total energy: -589.718439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.718439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.038666 (E_RNA) where: Base-Base interactions energy: -436.876 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.003 local terms energy: -153.160515 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -50.206 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: 135 Temperature: 1.050000 Total energy: -578.460827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.460827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.957713 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.006 local terms energy: -153.041656 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -532.862494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.862494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.940508 (E_RNA) where: Base-Base interactions energy: -393.561 where: short stacking energy: -140.863 Base-Backbone interact. energy: 5.008 local terms energy: -144.875311 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -517.184858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.184858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.113949 (E_RNA) where: Base-Base interactions energy: -386.362 where: short stacking energy: -139.849 Base-Backbone interact. energy: -0.225 local terms energy: -133.347985 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -518.545154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.545154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.576560 (E_RNA) where: Base-Base interactions energy: -384.103 where: short stacking energy: -143.187 Base-Backbone interact. energy: 0.291 local terms energy: -135.860768 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -514.562611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.562611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.864765 (E_RNA) where: Base-Base interactions energy: -378.458 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.358 local terms energy: -137.048731 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -40.658 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -512.007038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.007038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.938466 (E_RNA) where: Base-Base interactions energy: -378.080 where: short stacking energy: -144.688 Base-Backbone interact. energy: -0.017 local terms energy: -134.840828 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -43.574 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: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -467.225699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.225699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.103449 (E_RNA) where: Base-Base interactions energy: -351.388 where: short stacking energy: -126.849 Base-Backbone interact. energy: -1.084 local terms energy: -118.631342 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 3.878 (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: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -600.868344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.868344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.107067 (E_RNA) where: Base-Base interactions energy: -433.787 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.175 local terms energy: -167.805882 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -587.370288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.370288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.800512 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.012 local terms energy: -158.869664 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -48.077 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: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -584.901490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.901490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.251814 (E_RNA) where: Base-Base interactions energy: -426.300 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.157 local terms energy: -158.794116 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -47.512 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: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -578.977873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.977873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.731153 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.006 local terms energy: -159.644808 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -49.537 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: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -536.223351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.223351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.325278 (E_RNA) where: Base-Base interactions energy: -402.639 where: short stacking energy: -147.545 Base-Backbone interact. energy: 0.026 local terms energy: -134.712720 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -41.162 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: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -500.746734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.746734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.023447 (E_RNA) where: Base-Base interactions energy: -368.599 where: short stacking energy: -134.859 Base-Backbone interact. energy: 1.910 local terms energy: -137.334735 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -510.798723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.798723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.241062 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.032 local terms energy: -125.526942 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -498.319423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.319423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.188628 (E_RNA) where: Base-Base interactions energy: -372.086 where: short stacking energy: -134.808 Base-Backbone interact. energy: -0.795 local terms energy: -127.307299 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -38.150 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: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -474.977324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.977324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.092379 (E_RNA) where: Base-Base interactions energy: -357.227 where: short stacking energy: -133.766 Base-Backbone interact. energy: 0.388 local terms energy: -119.253243 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -37.831 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: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -500.670145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.670145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.579316 (E_RNA) where: Base-Base interactions energy: -378.932 where: short stacking energy: -144.501 Base-Backbone interact. energy: -0.003 local terms energy: -122.644355 where: bonds (distance) C4'-P energy: -9.427 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -601.487680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.487680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.767746 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.001 local terms energy: -165.243655 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -600.105598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.105598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.497683 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.004 local terms energy: -165.374288 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -590.128228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.128228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.343263 (E_RNA) where: Base-Base interactions energy: -432.698 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.003 local terms energy: -157.642134 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -570.787201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.787201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.699655 (E_RNA) where: Base-Base interactions energy: -416.979 where: short stacking energy: -163.204 Base-Backbone interact. energy: 0.686 local terms energy: -155.406646 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -534.857654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.857654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.401359 (E_RNA) where: Base-Base interactions energy: -399.058 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.699 local terms energy: -135.644925 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -38.908 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: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -526.289717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.289717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.623903 (E_RNA) where: Base-Base interactions energy: -390.092 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.273 local terms energy: -136.258953 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -40.859 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: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -483.337732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.337732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.111370 (E_RNA) where: Base-Base interactions energy: -350.414 where: short stacking energy: -127.614 Base-Backbone interact. energy: 0.987 local terms energy: -140.684458 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 6.774 (S_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: 137 Temperature: 1.250000 Total energy: -512.674556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.674556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.328505 (E_RNA) where: Base-Base interactions energy: -383.214 where: short stacking energy: -137.408 Base-Backbone interact. energy: -0.278 local terms energy: -129.837290 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -480.885970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.885970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.907245 (E_RNA) where: Base-Base interactions energy: -362.990 where: short stacking energy: -123.297 Base-Backbone interact. energy: -0.201 local terms energy: -121.716269 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -469.844594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.844594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.795942 (E_RNA) where: Base-Base interactions energy: -356.581 where: short stacking energy: -134.152 Base-Backbone interact. energy: -0.005 local terms energy: -117.209832 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. 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: -597.123205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.123205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.271585 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.011 local terms energy: -161.182229 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -602.508003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.508003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.663296 (E_RNA) where: Base-Base interactions energy: -441.567 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.078 local terms energy: -161.018651 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -50.341 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: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -586.370534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.370534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.643454 (E_RNA) where: Base-Base interactions energy: -427.432 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.000 local terms energy: -159.211384 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -577.345152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.345152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.399868 (E_RNA) where: Base-Base interactions energy: -420.409 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.001 local terms energy: -156.989728 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -519.728141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.728141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.690039 (E_RNA) where: Base-Base interactions energy: -382.020 where: short stacking energy: -142.752 Base-Backbone interact. energy: -0.680 local terms energy: -137.990711 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -41.214 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: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -533.552812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.552812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.577748 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -155.712 Base-Backbone interact. energy: 0.561 local terms energy: -127.232585 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -523.348863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.348863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.155099 (E_RNA) where: Base-Base interactions energy: -390.161 where: short stacking energy: -139.564 Base-Backbone interact. energy: 0.299 local terms energy: -134.293756 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -43.161 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: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -460.426211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.426211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.067796 (E_RNA) where: Base-Base interactions energy: -340.296 where: short stacking energy: -123.332 Base-Backbone interact. energy: 0.942 local terms energy: -128.713775 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -503.549609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.549609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.263641 (E_RNA) where: Base-Base interactions energy: -369.654 where: short stacking energy: -133.006 Base-Backbone interact. energy: 5.005 local terms energy: -139.614194 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -456.169939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.169939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.279731 (E_RNA) where: Base-Base interactions energy: -346.823 where: short stacking energy: -127.321 Base-Backbone interact. energy: 0.110 local terms energy: -112.567279 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -592.622669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.622669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.859859 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.001 local terms energy: -163.636730 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -591.301685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.301685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.466497 (E_RNA) where: Base-Base interactions energy: -434.061 where: short stacking energy: -169.767 Base-Backbone interact. energy: -0.002 local terms energy: -157.403454 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -581.943119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.943119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.261784 (E_RNA) where: Base-Base interactions energy: -426.561 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.577 local terms energy: -155.123453 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -49.119 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: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -587.578115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.578115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.969811 (E_RNA) where: Base-Base interactions energy: -426.445 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.000 local terms energy: -161.524440 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -50.202 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: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -520.094623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.094623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.553253 (E_RNA) where: Base-Base interactions energy: -394.560 where: short stacking energy: -145.141 Base-Backbone interact. energy: -0.220 local terms energy: -125.772662 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -41.167 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -538.738217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.738217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.222724 (E_RNA) where: Base-Base interactions energy: -403.118 where: short stacking energy: -144.833 Base-Backbone interact. energy: -0.129 local terms energy: -135.976143 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -42.305 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -509.438714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.438714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.455257 (E_RNA) where: Base-Base interactions energy: -371.494 where: short stacking energy: -130.962 Base-Backbone interact. energy: 1.763 local terms energy: -140.723826 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -498.693969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.693969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.218864 (E_RNA) where: Base-Base interactions energy: -366.434 where: short stacking energy: -125.228 Base-Backbone interact. energy: -0.003 local terms energy: -132.781471 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -453.875739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.875739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.976429 (E_RNA) where: Base-Base interactions energy: -343.955 where: short stacking energy: -122.919 Base-Backbone interact. energy: 6.751 local terms energy: -123.553080 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.780 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -451.299697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.299697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.256884 (E_RNA) where: Base-Base interactions energy: -335.228 where: short stacking energy: -123.425 Base-Backbone interact. energy: 0.126 local terms energy: -122.154072 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -597.244087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.244087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.332559 (E_RNA) where: Base-Base interactions energy: -429.383 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.216 local terms energy: -167.733539 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.243 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: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -589.358802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.358802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.600402 (E_RNA) where: Base-Base interactions energy: -432.338 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.125 local terms energy: -157.137526 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -587.201069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.201069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.541063 (E_RNA) where: Base-Base interactions energy: -431.917 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.042 local terms energy: -155.581819 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -47.123 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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -589.542911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.542911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.739044 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -171.502 Base-Backbone interact. energy: -0.003 local terms energy: -155.199737 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -530.127806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.127806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.613927 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -141.559 Base-Backbone interact. energy: 1.941 local terms energy: -133.623157 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -508.995177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.995177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.128714 (E_RNA) where: Base-Base interactions energy: -369.159 where: short stacking energy: -137.393 Base-Backbone interact. energy: -0.016 local terms energy: -140.953015 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -518.709015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.709015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.575763 (E_RNA) where: Base-Base interactions energy: -382.503 where: short stacking energy: -137.587 Base-Backbone interact. energy: -0.074 local terms energy: -137.998422 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -40.479 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: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -508.808211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.808211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.212391 (E_RNA) where: Base-Base interactions energy: -373.982 where: short stacking energy: -138.228 Base-Backbone interact. energy: 0.804 local terms energy: -137.034117 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -40.262 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: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -464.825485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.825485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.505792 (E_RNA) where: Base-Base interactions energy: -355.849 where: short stacking energy: -130.397 Base-Backbone interact. energy: 1.285 local terms energy: -115.941070 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -445.910659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.910659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.882036 (E_RNA) where: Base-Base interactions energy: -330.086 where: short stacking energy: -118.312 Base-Backbone interact. energy: -0.256 local terms energy: -120.540234 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -602.368949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.368949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.823775 (E_RNA) where: Base-Base interactions energy: -433.686 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.001 local terms energy: -169.137074 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -598.514786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.514786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684442 (E_RNA) where: Base-Base interactions energy: -439.504 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.084 local terms energy: -159.096466 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -589.155379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.155379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578790 (E_RNA) where: Base-Base interactions energy: -426.393 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.575 local terms energy: -162.611386 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.773 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -578.364232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.364232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.074422 (E_RNA) where: Base-Base interactions energy: -427.791 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.125 local terms energy: -151.158064 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -534.003683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.003683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.567887 (E_RNA) where: Base-Base interactions energy: -400.215 where: short stacking energy: -147.288 Base-Backbone interact. energy: 0.419 local terms energy: -134.771436 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -505.001490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.001490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.777479 (E_RNA) where: Base-Base interactions energy: -374.215 where: short stacking energy: -134.263 Base-Backbone interact. energy: -0.054 local terms energy: -131.508715 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -37.454 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: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -527.818101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.818101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.323032 (E_RNA) where: Base-Base interactions energy: -394.066 where: short stacking energy: -146.298 Base-Backbone interact. energy: -0.355 local terms energy: -133.901980 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -40.892 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: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -521.664716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.664716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.250677 (E_RNA) where: Base-Base interactions energy: -387.294 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.075 local terms energy: -134.881285 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -39.432 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -436.288528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.288528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.500663 (E_RNA) where: Base-Base interactions energy: -325.714 where: short stacking energy: -108.278 Base-Backbone interact. energy: 0.690 local terms energy: -116.476577 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 5.212 (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: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -441.266320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.266320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.413732 (E_RNA) where: Base-Base interactions energy: -316.137 where: short stacking energy: -117.172 Base-Backbone interact. energy: -0.838 local terms energy: -129.438894 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -598.656987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.656987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.815316 (E_RNA) where: Base-Base interactions energy: -435.674 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.156 local terms energy: -162.985083 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -48.205 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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -599.436078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.436078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.629416 (E_RNA) where: Base-Base interactions energy: -435.158 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.001 local terms energy: -164.470249 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -579.802895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.802895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.190706 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.002 local terms energy: -160.174348 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -46.748 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: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -570.377764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.377764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.636955 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.416 local terms energy: -150.435480 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -51.494 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: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -518.792270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.792270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.540061 (E_RNA) where: Base-Base interactions energy: -390.648 where: short stacking energy: -143.347 Base-Backbone interact. energy: -0.034 local terms energy: -128.858244 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -38.933 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: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -530.353964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.353964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.609592 (E_RNA) where: Base-Base interactions energy: -401.142 where: short stacking energy: -146.842 Base-Backbone interact. energy: 1.246 local terms energy: -130.713370 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -523.148729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.148729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.871674 (E_RNA) where: Base-Base interactions energy: -388.645 where: short stacking energy: -145.427 Base-Backbone interact. energy: -0.005 local terms energy: -135.673523 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -512.102059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.102059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.670213 (E_RNA) where: Base-Base interactions energy: -386.484 where: short stacking energy: -140.421 Base-Backbone interact. energy: -0.360 local terms energy: -125.825570 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -441.369628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.369628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.402295 (E_RNA) where: Base-Base interactions energy: -323.718 where: short stacking energy: -122.206 Base-Backbone interact. energy: 0.131 local terms energy: -121.924859 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -436.181171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.181171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.762600 (E_RNA) where: Base-Base interactions energy: -330.869 where: short stacking energy: -103.024 Base-Backbone interact. energy: -0.101 local terms energy: -109.792863 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. 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: -602.696107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.696107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.169279 (E_RNA) where: Base-Base interactions energy: -442.002 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.001 local terms energy: -161.166549 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -47.537 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: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -598.284351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.284351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.648106 (E_RNA) where: Base-Base interactions energy: -439.815 where: short stacking energy: -172.396 Base-Backbone interact. energy: -0.001 local terms energy: -158.832234 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -51.005 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: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -588.550828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.550828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.881980 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.001 local terms energy: -162.015463 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -520.721149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.721149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.052818 (E_RNA) where: Base-Base interactions energy: -386.864 where: short stacking energy: -140.559 Base-Backbone interact. energy: -0.114 local terms energy: -134.074458 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -568.526533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.526533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.819073 (E_RNA) where: Base-Base interactions energy: -414.121 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.047 local terms energy: -154.651684 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -550.290789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.290789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.083115 (E_RNA) where: Base-Base interactions energy: -402.043 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.306 local terms energy: -151.475406 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -521.644505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.644505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.070418 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -148.605 Base-Backbone interact. energy: -0.467 local terms energy: -125.484163 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -509.914051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.914051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.552371 (E_RNA) where: Base-Base interactions energy: -387.390 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.152 local terms energy: -123.010370 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -42.148 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: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -457.032596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.032596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.736292 (E_RNA) where: Base-Base interactions energy: -344.702 where: short stacking energy: -126.981 Base-Backbone interact. energy: -0.088 local terms energy: -122.946438 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 10.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -433.783981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.783981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.094963 (E_RNA) where: Base-Base interactions energy: -316.828 where: short stacking energy: -108.624 Base-Backbone interact. energy: -0.297 local terms energy: -121.970225 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -608.299500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.299500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.434068 (E_RNA) where: Base-Base interactions energy: -438.371 where: short stacking energy: -172.506 Base-Backbone interact. energy: -0.123 local terms energy: -169.940241 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -592.018772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.018772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.202076 (E_RNA) where: Base-Base interactions energy: -426.853 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.050 local terms energy: -165.298651 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -49.743 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -584.636620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.636620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.913208 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -161.646 Base-Backbone interact. energy: 0.385 local terms energy: -158.617997 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -530.077664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.077664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.504448 (E_RNA) where: Base-Base interactions energy: -389.261 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.127 local terms energy: -141.122880 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -576.170169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.170169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.600664 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.006 local terms energy: -151.191239 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -563.270406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.270406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.910272 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.014 local terms energy: -147.735690 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -528.248337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.248337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.698666 (E_RNA) where: Base-Base interactions energy: -389.630 where: short stacking energy: -149.826 Base-Backbone interact. energy: -0.077 local terms energy: -138.991569 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -511.167928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.167928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.721865 (E_RNA) where: Base-Base interactions energy: -378.814 where: short stacking energy: -139.172 Base-Backbone interact. energy: -0.003 local terms energy: -132.904536 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -37.786 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: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -468.086534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.086534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.857542 (E_RNA) where: Base-Base interactions energy: -340.432 where: short stacking energy: -121.763 Base-Backbone interact. energy: 0.244 local terms energy: -132.669340 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -434.553528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.553528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.696134 (E_RNA) where: Base-Base interactions energy: -325.430 where: short stacking energy: -119.828 Base-Backbone interact. energy: 0.539 local terms energy: -116.805050 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -603.501832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.501832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.898789 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -176.694 Base-Backbone interact. energy: -0.000 local terms energy: -163.939367 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -52.285 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: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -589.829571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.829571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.532554 (E_RNA) where: Base-Base interactions energy: -431.511 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.004 local terms energy: -159.016873 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -586.239329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.239329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.873251 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.003 local terms energy: -155.229287 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.493 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: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -576.547803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.547803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.751857 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.047 local terms energy: -153.946794 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -504.912729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.912729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.883969 (E_RNA) where: Base-Base interactions energy: -370.144 where: short stacking energy: -137.613 Base-Backbone interact. energy: -0.368 local terms energy: -135.805276 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -544.056136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.056136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.447893 (E_RNA) where: Base-Base interactions energy: -403.944 where: short stacking energy: -148.036 Base-Backbone interact. energy: 1.880 local terms energy: -142.384582 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -564.769193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.769193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.083983 (E_RNA) where: Base-Base interactions energy: -416.935 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.012 local terms energy: -148.937506 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -523.483112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.483112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.766584 (E_RNA) where: Base-Base interactions energy: -386.111 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.746 local terms energy: -137.909132 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -43.711 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: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -444.735322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.735322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.687407 (E_RNA) where: Base-Base interactions energy: -340.010 where: short stacking energy: -124.887 Base-Backbone interact. energy: 0.339 local terms energy: -108.016158 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -424.860605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.860605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.911989 (E_RNA) where: Base-Base interactions energy: -321.629 where: short stacking energy: -107.639 Base-Backbone interact. energy: 0.962 local terms energy: -110.482093 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -605.733513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.733513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.535161 (E_RNA) where: Base-Base interactions energy: -442.796 where: short stacking energy: -179.195 Base-Backbone interact. energy: -0.001 local terms energy: -163.738137 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -596.054622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.054622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.298477 (E_RNA) where: Base-Base interactions energy: -426.711 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.087 local terms energy: -169.500966 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -578.508453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.508453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.632706 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.251 local terms energy: -148.422407 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -579.764013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.764013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.184829 (E_RNA) where: Base-Base interactions energy: -426.496 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.709 local terms energy: -152.979069 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -538.840386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.840386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.512436 (E_RNA) where: Base-Base interactions energy: -395.598 where: short stacking energy: -148.101 Base-Backbone interact. energy: -0.091 local terms energy: -143.823321 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -40.647 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: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -514.580525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.580525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.221150 (E_RNA) where: Base-Base interactions energy: -382.725 where: short stacking energy: -141.289 Base-Backbone interact. energy: -0.190 local terms energy: -132.351928 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -512.124657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.124657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.155671 (E_RNA) where: Base-Base interactions energy: -380.518 where: short stacking energy: -137.626 Base-Backbone interact. energy: -0.128 local terms energy: -132.509813 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 1.031 (S_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: 146 Temperature: 1.250000 Total energy: -562.702505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.702505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.092762 (E_RNA) where: Base-Base interactions energy: -417.062 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.007 local terms energy: -146.609333 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -437.704739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.704739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.100288 (E_RNA) where: Base-Base interactions energy: -328.014 where: short stacking energy: -114.595 Base-Backbone interact. energy: -0.374 local terms energy: -115.712655 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -417.498754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.498754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.729883 (E_RNA) where: Base-Base interactions energy: -309.439 where: short stacking energy: -115.526 Base-Backbone interact. energy: 7.144 local terms energy: -121.456742 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -30.122 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -598.749933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.749933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.826618 (E_RNA) where: Base-Base interactions energy: -428.378 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.122 local terms energy: -170.327082 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -582.690058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.690058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.803430 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.610 local terms energy: -150.237536 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.113 (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: 147 Temperature: 1.000000 Total energy: -587.251049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.251049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.735082 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.000 local terms energy: -161.865164 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -571.131593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.131593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.404940 (E_RNA) where: Base-Base interactions energy: -423.212 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.002 local terms energy: -148.191270 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -523.657193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.657193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.072879 (E_RNA) where: Base-Base interactions energy: -399.389 where: short stacking energy: -140.793 Base-Backbone interact. energy: 1.048 local terms energy: -125.868950 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -534.133162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.133162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.444435 (E_RNA) where: Base-Base interactions energy: -397.410 where: short stacking energy: -140.194 Base-Backbone interact. energy: -0.016 local terms energy: -137.019085 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -37.734 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: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -484.839067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.839067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.967820 (E_RNA) where: Base-Base interactions energy: -370.070 where: short stacking energy: -139.449 Base-Backbone interact. energy: -0.094 local terms energy: -115.803592 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -551.040628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.040628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.332996 (E_RNA) where: Base-Base interactions energy: -412.163 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.350 local terms energy: -138.933030 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -465.802985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.802985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.180097 (E_RNA) where: Base-Base interactions energy: -351.393 where: short stacking energy: -128.588 Base-Backbone interact. energy: 0.689 local terms energy: -118.476703 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -430.450290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.450290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.996805 (E_RNA) where: Base-Base interactions energy: -334.350 where: short stacking energy: -113.766 Base-Backbone interact. energy: -0.076 local terms energy: -106.406436 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 9.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -594.083447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.083447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.567787 (E_RNA) where: Base-Base interactions energy: -435.381 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.001 local terms energy: -159.184867 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.865 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: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -588.382776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.382776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.863325 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.003 local terms energy: -161.307691 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -47.967 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: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -584.831084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.831084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.978797 (E_RNA) where: Base-Base interactions energy: -430.294 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.002 local terms energy: -154.683192 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -566.105385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.105385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.199194 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -160.302 Base-Backbone interact. energy: 0.501 local terms energy: -146.289683 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -529.649415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.649415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.657051 (E_RNA) where: Base-Base interactions energy: -397.570 where: short stacking energy: -145.542 Base-Backbone interact. energy: 5.852 local terms energy: -138.938582 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -532.561505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.561505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.857030 (E_RNA) where: Base-Base interactions energy: -394.384 where: short stacking energy: -139.110 Base-Backbone interact. energy: 1.972 local terms energy: -140.445360 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -561.337254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.337254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.638652 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.006 local terms energy: -142.967516 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -480.065261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.065261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.535364 (E_RNA) where: Base-Base interactions energy: -369.013 where: short stacking energy: -128.939 Base-Backbone interact. energy: 0.142 local terms energy: -111.663753 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -474.397268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.397268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.921812 (E_RNA) where: Base-Base interactions energy: -355.487 where: short stacking energy: -126.304 Base-Backbone interact. energy: 0.073 local terms energy: -124.507622 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 5.525 (S_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: 148 Temperature: 1.350000 Total energy: -405.722515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.722515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.230056 (E_RNA) where: Base-Base interactions energy: -309.290 where: short stacking energy: -112.958 Base-Backbone interact. energy: -0.658 local terms energy: -101.990966 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -605.865881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.865881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.020598 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.589 local terms energy: -168.151742 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -591.963351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.963351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.521218 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.002 local terms energy: -165.634723 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -583.856366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.856366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.080767 (E_RNA) where: Base-Base interactions energy: -429.723 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.011 local terms energy: -154.346166 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -49.414 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: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -579.231533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.231533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.336437 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.001 local terms energy: -160.037596 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -548.442302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.442302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.219487 (E_RNA) where: Base-Base interactions energy: -407.847 where: short stacking energy: -148.978 Base-Backbone interact. energy: -0.564 local terms energy: -140.807804 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -42.230 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: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -529.820621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.820621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.091448 (E_RNA) where: Base-Base interactions energy: -390.798 where: short stacking energy: -139.154 Base-Backbone interact. energy: -0.179 local terms energy: -139.114261 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -555.430954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.430954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.045595 (E_RNA) where: Base-Base interactions energy: -405.576 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.002 local terms energy: -150.467757 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -48.295 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: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -476.130152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.130152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.225238 (E_RNA) where: Base-Base interactions energy: -357.871 where: short stacking energy: -128.350 Base-Backbone interact. energy: 4.852 local terms energy: -127.206190 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -38.221 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: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -453.931930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.931930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.542163 (E_RNA) where: Base-Base interactions energy: -348.438 where: short stacking energy: -124.360 Base-Backbone interact. energy: 1.228 local terms energy: -109.332802 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -419.581788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.581788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.624762 (E_RNA) where: Base-Base interactions energy: -313.427 where: short stacking energy: -112.920 Base-Backbone interact. energy: -0.125 local terms energy: -113.374236 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -602.135792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.135792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.569434 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.000 local terms energy: -164.534362 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -49.386 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: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -595.597963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.597963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.809892 (E_RNA) where: Base-Base interactions energy: -439.402 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.243 local terms energy: -157.802291 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -589.037090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.037090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.382553 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.001 local terms energy: -164.089014 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -571.589691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.935970 (E_RNA) where: Base-Base interactions energy: -416.530 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.133 local terms energy: -155.272858 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.744 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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -534.907823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.907823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.476838 (E_RNA) where: Base-Base interactions energy: -399.203 where: short stacking energy: -145.341 Base-Backbone interact. energy: 0.022 local terms energy: -136.296139 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -537.214675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.214675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.499136 (E_RNA) where: Base-Base interactions energy: -395.005 where: short stacking energy: -150.749 Base-Backbone interact. energy: 1.095 local terms energy: -144.798027 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -555.257316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.257316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.497785 (E_RNA) where: Base-Base interactions energy: -408.471 where: short stacking energy: -151.603 Base-Backbone interact. energy: 0.807 local terms energy: -147.833541 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -47.865 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: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -482.001790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.001790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.921646 (E_RNA) where: Base-Base interactions energy: -347.759 where: short stacking energy: -130.147 Base-Backbone interact. energy: -0.326 local terms energy: -134.836579 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.920 (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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -472.884190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.884190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.016906 (E_RNA) where: Base-Base interactions energy: -343.571 where: short stacking energy: -120.108 Base-Backbone interact. energy: -0.159 local terms energy: -135.286758 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -407.540543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.540543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.931869 (E_RNA) where: Base-Base interactions energy: -306.103 where: short stacking energy: -118.352 Base-Backbone interact. energy: 2.463 local terms energy: -113.292095 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 9.391 (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: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -607.594519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.594519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.701587 (E_RNA) where: Base-Base interactions energy: -439.049 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.008 local terms energy: -168.644645 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -594.908778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.908778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.227286 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.001 local terms energy: -160.863848 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.818 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: 151 Temperature: 1.000000 Total energy: -589.819996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.819996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.266255 (E_RNA) where: Base-Base interactions energy: -431.378 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.041 local terms energy: -158.846873 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -571.585469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.585469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.733583 (E_RNA) where: Base-Base interactions energy: -422.230 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.004 local terms energy: -149.790153 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -531.395257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.395257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.779940 (E_RNA) where: Base-Base interactions energy: -400.569 where: short stacking energy: -152.780 Base-Backbone interact. energy: -0.034 local terms energy: -131.176806 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -566.882268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.882268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.357288 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.013 local terms energy: -152.241245 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -531.087516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.087516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.996256 (E_RNA) where: Base-Base interactions energy: -398.124 where: short stacking energy: -153.587 Base-Backbone interact. energy: -0.118 local terms energy: -134.667055 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -489.952694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.952694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.877072 (E_RNA) where: Base-Base interactions energy: -360.598 where: short stacking energy: -131.512 Base-Backbone interact. energy: -0.624 local terms energy: -131.655164 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -478.686400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.686400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.354011 (E_RNA) where: Base-Base interactions energy: -366.413 where: short stacking energy: -128.789 Base-Backbone interact. energy: -0.027 local terms energy: -117.913862 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -38.364 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: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -412.131721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.131721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.923210 (E_RNA) where: Base-Base interactions energy: -300.936 where: short stacking energy: -110.740 Base-Backbone interact. energy: 2.868 local terms energy: -120.855944 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -595.809796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.809796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061965 (E_RNA) where: Base-Base interactions energy: -439.036 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.511 local terms energy: -156.514777 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.879 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: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -601.233619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.233619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.520838 (E_RNA) where: Base-Base interactions energy: -435.148 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.279 local terms energy: -166.093405 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -586.116414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.116414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.648788 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -171.160 Base-Backbone interact. energy: -0.001 local terms energy: -151.348902 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -50.661 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: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -575.424851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.424851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.495793 (E_RNA) where: Base-Base interactions energy: -430.676 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.002 local terms energy: -146.236652 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -563.128762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.128762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.606487 (E_RNA) where: Base-Base interactions energy: -419.074 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.579 local terms energy: -143.953571 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -47.782 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: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -524.155067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.155067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.242547 (E_RNA) where: Base-Base interactions energy: -395.714 where: short stacking energy: -145.080 Base-Backbone interact. energy: -0.007 local terms energy: -129.521968 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -38.830 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -494.964957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.964957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.801081 (E_RNA) where: Base-Base interactions energy: -373.900 where: short stacking energy: -135.166 Base-Backbone interact. energy: -0.025 local terms energy: -121.876234 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -521.279415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.279415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.765241 (E_RNA) where: Base-Base interactions energy: -398.785 where: short stacking energy: -148.664 Base-Backbone interact. energy: 2.752 local terms energy: -125.732861 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -421.219079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.219079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.522623 (E_RNA) where: Base-Base interactions energy: -314.780 where: short stacking energy: -104.241 Base-Backbone interact. energy: 1.758 local terms energy: -112.112569 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -468.566186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.566186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.809639 (E_RNA) where: Base-Base interactions energy: -346.843 where: short stacking energy: -132.153 Base-Backbone interact. energy: -0.640 local terms energy: -125.326759 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -598.096059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.096059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.333981 (E_RNA) where: Base-Base interactions energy: -439.544 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.038 local terms energy: -158.751635 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -596.094139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.094139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.384358 (E_RNA) where: Base-Base interactions energy: -432.882 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.199 local terms energy: -163.303027 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -49.778 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -597.625732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.625732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.698479 (E_RNA) where: Base-Base interactions energy: -438.357 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.001 local terms energy: -159.340498 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -580.878113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.878113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.322672 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.076 local terms energy: -156.402925 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -48.775 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: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -579.940764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.940764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.316795 (E_RNA) where: Base-Base interactions energy: -426.287 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.000 local terms energy: -154.228071 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -515.823366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.823366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.878405 (E_RNA) where: Base-Base interactions energy: -381.027 where: short stacking energy: -136.598 Base-Backbone interact. energy: 0.764 local terms energy: -136.615317 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -525.935117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.935117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.558320 (E_RNA) where: Base-Base interactions energy: -380.352 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.047 local terms energy: -148.159073 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -44.233 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: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -518.738099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.738099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.409778 (E_RNA) where: Base-Base interactions energy: -382.563 where: short stacking energy: -135.911 Base-Backbone interact. energy: 0.220 local terms energy: -137.066580 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -435.857244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.857244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.369603 (E_RNA) where: Base-Base interactions energy: -313.439 where: short stacking energy: -110.216 Base-Backbone interact. energy: 1.666 local terms energy: -128.596300 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -483.374192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.374192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.543684 (E_RNA) where: Base-Base interactions energy: -358.575 where: short stacking energy: -134.624 Base-Backbone interact. energy: -0.065 local terms energy: -128.903749 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -601.664339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.664339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.887263 (E_RNA) where: Base-Base interactions energy: -445.084 where: short stacking energy: -172.101 Base-Backbone interact. energy: -0.001 local terms energy: -156.802843 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -51.445 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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -596.015766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.015766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.748591 (E_RNA) where: Base-Base interactions energy: -433.671 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.001 local terms energy: -163.737504 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: 0.733 (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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -585.857291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.857291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200752 (E_RNA) where: Base-Base interactions energy: -434.751 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.044 local terms energy: -151.405597 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -602.422460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.422460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.545260 (E_RNA) where: Base-Base interactions energy: -438.499 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.001 local terms energy: -164.045533 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -50.131 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: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -576.753134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.753134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.831863 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.239 local terms energy: -153.301576 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -508.109810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.109810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.656946 (E_RNA) where: Base-Base interactions energy: -379.284 where: short stacking energy: -142.064 Base-Backbone interact. energy: -0.055 local terms energy: -131.318358 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -34.630 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: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -524.940266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.940266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.639911 (E_RNA) where: Base-Base interactions energy: -395.706 where: short stacking energy: -141.790 Base-Backbone interact. energy: -0.106 local terms energy: -129.827308 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -40.195 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: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -504.594047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.594047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.762747 (E_RNA) where: Base-Base interactions energy: -370.947 where: short stacking energy: -132.804 Base-Backbone interact. energy: -0.323 local terms energy: -137.492597 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -499.418321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.418321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.491590 (E_RNA) where: Base-Base interactions energy: -375.752 where: short stacking energy: -137.922 Base-Backbone interact. energy: 1.736 local terms energy: -129.474992 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -418.616514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.616514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.239508 (E_RNA) where: Base-Base interactions energy: -318.197 where: short stacking energy: -115.527 Base-Backbone interact. energy: -0.202 local terms energy: -111.840545 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 11.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -602.059658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.059658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.200211 (E_RNA) where: Base-Base interactions energy: -437.656 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.004 local terms energy: -164.540540 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.264 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: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -597.477944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.477944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.612693 (E_RNA) where: Base-Base interactions energy: -434.313 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.084 local terms energy: -163.216497 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.971 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -592.502980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.756469 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.123 local terms energy: -159.295162 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -576.986935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.986935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.220244 (E_RNA) where: Base-Base interactions energy: -427.120 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.168 local terms energy: -151.754548 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -576.338933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.338933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.848565 (E_RNA) where: Base-Base interactions energy: -424.354 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.002 local terms energy: -152.492824 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -526.065863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.065863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.824746 (E_RNA) where: Base-Base interactions energy: -397.147 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.140 local terms energy: -129.729537 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -506.977259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.977259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.186474 (E_RNA) where: Base-Base interactions energy: -380.815 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.010 local terms energy: -128.361177 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -491.389091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.389091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.202716 (E_RNA) where: Base-Base interactions energy: -387.406 where: short stacking energy: -138.916 Base-Backbone interact. energy: 2.033 local terms energy: -106.830039 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -488.832253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.832253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.449449 (E_RNA) where: Base-Base interactions energy: -388.682 where: short stacking energy: -140.673 Base-Backbone interact. energy: -0.284 local terms energy: -101.965050 where: bonds (distance) C4'-P energy: -9.248 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -399.119080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.119080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.403726 (E_RNA) where: Base-Base interactions energy: -296.241 where: short stacking energy: -108.879 Base-Backbone interact. energy: 1.336 local terms energy: -109.498561 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 5.285 (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: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -603.899719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.899719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.338006 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.241 local terms energy: -169.498199 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -593.399811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.399811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.931227 (E_RNA) where: Base-Base interactions energy: -436.225 where: short stacking energy: -173.865 Base-Backbone interact. energy: -0.002 local terms energy: -157.703457 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.228 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: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -591.460653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.460653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.762105 (E_RNA) where: Base-Base interactions energy: -431.295 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.280 local terms energy: -160.186612 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -50.626 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: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -584.364663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.364663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.537471 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.004 local terms energy: -153.507172 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -576.875989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.875989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.108369 (E_RNA) where: Base-Base interactions energy: -420.967 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.280 local terms energy: -155.861579 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -538.399314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.399314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.796722 (E_RNA) where: Base-Base interactions energy: -393.494 where: short stacking energy: -139.509 Base-Backbone interact. energy: -0.013 local terms energy: -145.290250 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -515.076805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.076805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.368908 (E_RNA) where: Base-Base interactions energy: -386.771 where: short stacking energy: -140.170 Base-Backbone interact. energy: 2.384 local terms energy: -134.981215 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -507.228622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.228622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.416461 (E_RNA) where: Base-Base interactions energy: -378.668 where: short stacking energy: -138.488 Base-Backbone interact. energy: 0.194 local terms energy: -130.146882 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -511.119521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.119521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.398961 (E_RNA) where: Base-Base interactions energy: -383.350 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.002 local terms energy: -128.047083 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -435.003191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.003191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.402115 (E_RNA) where: Base-Base interactions energy: -322.963 where: short stacking energy: -116.115 Base-Backbone interact. energy: -0.205 local terms energy: -120.722739 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -600.903102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.903102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.253504 (E_RNA) where: Base-Base interactions energy: -431.151 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.168 local terms energy: -169.934424 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -594.484767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.484767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.546742 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.004 local terms energy: -159.420246 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -595.363177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.363177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.498465 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.006 local terms energy: -161.405742 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -572.109155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.225809 (E_RNA) where: Base-Base interactions energy: -417.098 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.576 local terms energy: -154.971632 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -577.923546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.923546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.136530 (E_RNA) where: Base-Base interactions energy: -421.158 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.001 local terms energy: -156.977504 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -516.373189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.373189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.067408 (E_RNA) where: Base-Base interactions energy: -388.294 where: short stacking energy: -136.876 Base-Backbone interact. energy: -1.597 local terms energy: -127.177294 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -35.695 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -524.634794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.634794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.369823 (E_RNA) where: Base-Base interactions energy: -386.587 where: short stacking energy: -143.084 Base-Backbone interact. energy: 0.918 local terms energy: -139.700724 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -42.740 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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -533.583594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.583594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.770429 (E_RNA) where: Base-Base interactions energy: -406.731 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.001 local terms energy: -127.038254 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -44.824 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: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -503.012048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.012048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.962352 (E_RNA) where: Base-Base interactions energy: -382.501 where: short stacking energy: -135.104 Base-Backbone interact. energy: -0.422 local terms energy: -122.039228 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -422.008799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.008799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.316611 (E_RNA) where: Base-Base interactions energy: -317.960 where: short stacking energy: -110.793 Base-Backbone interact. energy: 2.784 local terms energy: -114.140311 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -603.293289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.293289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.452577 (E_RNA) where: Base-Base interactions energy: -443.991 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.000 local terms energy: -159.460749 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -591.670354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.670354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.252849 (E_RNA) where: Base-Base interactions energy: -432.525 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.002 local terms energy: -159.726780 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -46.539 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: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -585.555854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.555854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.085499 (E_RNA) where: Base-Base interactions energy: -425.172 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.047 local terms energy: -161.394452 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -587.141942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.141942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.416658 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.001 local terms energy: -158.804332 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -578.883330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.883330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.563404 (E_RNA) where: Base-Base interactions energy: -424.742 where: short stacking energy: -167.738 Base-Backbone interact. energy: 0.776 local terms energy: -155.597299 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -526.677389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.677389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.952980 (E_RNA) where: Base-Base interactions energy: -381.445 where: short stacking energy: -140.063 Base-Backbone interact. energy: 0.173 local terms energy: -146.681010 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -38.404 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -533.875233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.875233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.663424 (E_RNA) where: Base-Base interactions energy: -410.003 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.016 local terms energy: -124.644308 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -524.185835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.185835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.186627 (E_RNA) where: Base-Base interactions energy: -391.495 where: short stacking energy: -150.384 Base-Backbone interact. energy: 0.807 local terms energy: -134.497853 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -501.495184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.495184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.205183 (E_RNA) where: Base-Base interactions energy: -371.046 where: short stacking energy: -129.420 Base-Backbone interact. energy: -0.175 local terms energy: -131.984318 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -40.519 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: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -430.832046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.832046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.180970 (E_RNA) where: Base-Base interactions energy: -333.174 where: short stacking energy: -109.462 Base-Backbone interact. energy: 1.496 local terms energy: -100.503592 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -595.385836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.385836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.840879 (E_RNA) where: Base-Base interactions energy: -416.964 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.002 local terms energy: -178.874436 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -598.554423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.554423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.929576 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.411 local terms energy: -167.190328 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -48.004 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: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -577.830232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.830232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.094950 (E_RNA) where: Base-Base interactions energy: -428.197 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.001 local terms energy: -151.828473 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -582.205683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.205683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.771634 (E_RNA) where: Base-Base interactions energy: -422.123 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.001 local terms energy: -160.648524 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -576.004217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.004217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.389275 (E_RNA) where: Base-Base interactions energy: -417.651 where: short stacking energy: -163.046 Base-Backbone interact. energy: 1.726 local terms energy: -160.463689 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -554.264416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.264416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.624374 (E_RNA) where: Base-Base interactions energy: -412.705 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.030 local terms energy: -141.889136 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -521.656821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.656821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.795296 (E_RNA) where: Base-Base interactions energy: -380.141 where: short stacking energy: -141.827 Base-Backbone interact. energy: -1.442 local terms energy: -144.212138 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -518.826177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.826177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.037798 (E_RNA) where: Base-Base interactions energy: -378.505 where: short stacking energy: -135.551 Base-Backbone interact. energy: -0.023 local terms energy: -140.509647 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -41.711 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: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -496.479602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.479602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.116690 (E_RNA) where: Base-Base interactions energy: -371.175 where: short stacking energy: -139.898 Base-Backbone interact. energy: -0.091 local terms energy: -129.851476 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 4.637 (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: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -409.645865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.645865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.364956 (E_RNA) where: Base-Base interactions energy: -296.413 where: short stacking energy: -108.548 Base-Backbone interact. energy: 6.457 local terms energy: -125.409235 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 5.719 (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: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -601.393706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.393706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.566892 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.290 local terms energy: -164.232281 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -49.826 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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -596.211444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.211444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.410377 (E_RNA) where: Base-Base interactions energy: -440.934 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.043 local terms energy: -155.433541 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -585.156289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.156289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.384963 (E_RNA) where: Base-Base interactions energy: -435.330 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.001 local terms energy: -150.561363 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -568.070513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.070513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252713 (E_RNA) where: Base-Base interactions energy: -415.369 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.001 local terms energy: -154.223202 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -567.920955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.920955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.346543 (E_RNA) where: Base-Base interactions energy: -413.492 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.804 local terms energy: -154.049818 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -48.701 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: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -563.083537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.083537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.345064 (E_RNA) where: Base-Base interactions energy: -411.816 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.044 local terms energy: -151.485299 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -524.939314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.939314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.387851 (E_RNA) where: Base-Base interactions energy: -393.616 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.195 local terms energy: -131.576376 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -512.114668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.114668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.540397 (E_RNA) where: Base-Base interactions energy: -375.620 where: short stacking energy: -140.289 Base-Backbone interact. energy: -0.167 local terms energy: -136.753012 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -494.649638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.649638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.093457 (E_RNA) where: Base-Base interactions energy: -377.833 where: short stacking energy: -134.002 Base-Backbone interact. energy: 0.509 local terms energy: -118.769313 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -35.107 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: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -407.534234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.534234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.687731 (E_RNA) where: Base-Base interactions energy: -303.061 where: short stacking energy: -101.205 Base-Backbone interact. energy: 2.934 local terms energy: -112.561185 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -602.763755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.763755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.205891 (E_RNA) where: Base-Base interactions energy: -444.012 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.239 local terms energy: -158.955261 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -588.825048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.825048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.890553 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.008 local terms energy: -151.654526 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -600.572207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.572207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063804 (E_RNA) where: Base-Base interactions energy: -440.813 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.001 local terms energy: -160.249933 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -574.021708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.021708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.415378 (E_RNA) where: Base-Base interactions energy: -419.915 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.026 local terms energy: -154.475124 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -565.610849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.610849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.144585 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.042 local terms energy: -143.151723 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -523.884340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.884340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.241203 (E_RNA) where: Base-Base interactions energy: -404.177 where: short stacking energy: -148.151 Base-Backbone interact. energy: 3.387 local terms energy: -123.451694 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -557.568814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.568814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.057783 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.000 local terms energy: -140.626329 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -489.675567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.675567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.795545 (E_RNA) where: Base-Base interactions energy: -358.303 where: short stacking energy: -134.300 Base-Backbone interact. energy: -0.478 local terms energy: -134.014117 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -487.491335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.491335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.693866 (E_RNA) where: Base-Base interactions energy: -370.933 where: short stacking energy: -126.598 Base-Backbone interact. energy: -0.182 local terms energy: -117.577890 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -35.031 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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -416.215950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.215950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.889087 (E_RNA) where: Base-Base interactions energy: -313.118 where: short stacking energy: -101.087 Base-Backbone interact. energy: 1.521 local terms energy: -107.292413 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -599.717499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.717499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.915783 (E_RNA) where: Base-Base interactions energy: -444.245 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.003 local terms energy: -155.965414 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -594.205058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.205058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.320643 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.042 local terms energy: -159.653924 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -50.332 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: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -586.874418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.874418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.082629 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.122 local terms energy: -155.135078 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.800 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: 162 Temperature: 1.050000 Total energy: -571.290082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.290082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.782027 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.409 local terms energy: -145.865664 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -561.431707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.431707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.693073 (E_RNA) where: Base-Base interactions energy: -410.163 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.915 local terms energy: -150.708738 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -539.174505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.174505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.358383 (E_RNA) where: Base-Base interactions energy: -399.226 where: short stacking energy: -145.636 Base-Backbone interact. energy: -0.046 local terms energy: -140.087082 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -561.373667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.373667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.581407 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.000 local terms energy: -144.106046 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -488.769647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.769647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.351206 (E_RNA) where: Base-Base interactions energy: -365.118 where: short stacking energy: -135.391 Base-Backbone interact. energy: -1.110 local terms energy: -124.123170 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -488.077819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.077819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.200611 (E_RNA) where: Base-Base interactions energy: -371.583 where: short stacking energy: -131.544 Base-Backbone interact. energy: 0.383 local terms energy: -118.000596 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -36.665 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: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -416.841450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.841450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.680562 (E_RNA) where: Base-Base interactions energy: -308.364 where: short stacking energy: -117.861 Base-Backbone interact. energy: -0.004 local terms energy: -116.312704 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -600.981351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.981351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.369061 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.575 local terms energy: -167.330449 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -51.040 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: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -593.845206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.845206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.076909 (E_RNA) where: Base-Base interactions energy: -433.471 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.239 local terms energy: -160.367373 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -51.237 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: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -585.997043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.997043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.273291 (E_RNA) where: Base-Base interactions energy: -426.039 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.001 local terms energy: -160.233769 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.872 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: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -573.178612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.178612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.561023 (E_RNA) where: Base-Base interactions energy: -417.366 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.001 local terms energy: -156.193681 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -561.283676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.283676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.577892 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.006 local terms energy: -143.246341 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -567.378476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.378476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.014398 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.001 local terms energy: -151.340540 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -527.385645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.385645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.599308 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -145.491 Base-Backbone interact. energy: 1.847 local terms energy: -132.099092 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -481.457212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.457212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.313044 (E_RNA) where: Base-Base interactions energy: -361.914 where: short stacking energy: -136.434 Base-Backbone interact. energy: -0.827 local terms energy: -121.572084 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -488.359717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.359717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.837170 (E_RNA) where: Base-Base interactions energy: -366.813 where: short stacking energy: -139.846 Base-Backbone interact. energy: -0.193 local terms energy: -125.926212 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -418.960585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.960585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.185690 (E_RNA) where: Base-Base interactions energy: -326.419 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.249 local terms energy: -96.517193 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -600.402487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.402487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.790818 (E_RNA) where: Base-Base interactions energy: -429.973 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.487 local terms energy: -170.820902 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -596.833884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.833884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.106482 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.003 local terms energy: -165.750117 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -586.711057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.711057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.078540 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.002 local terms energy: -160.728728 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -577.888703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.888703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.548666 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.001 local terms energy: -150.344008 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -50.446 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: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -565.945533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.945533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.281382 (E_RNA) where: Base-Base interactions energy: -413.004 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.193 local terms energy: -154.354003 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -566.542532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.542532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.987842 (E_RNA) where: Base-Base interactions energy: -412.369 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.280 local terms energy: -154.339053 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -47.862 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: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -502.660244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.660244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.153453 (E_RNA) where: Base-Base interactions energy: -378.625 where: short stacking energy: -142.751 Base-Backbone interact. energy: 0.108 local terms energy: -126.635971 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -526.007774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.007774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.776917 (E_RNA) where: Base-Base interactions energy: -394.192 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.225 local terms energy: -132.359775 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -40.386 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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -499.411409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.411409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.907831 (E_RNA) where: Base-Base interactions energy: -375.222 where: short stacking energy: -144.947 Base-Backbone interact. energy: 0.228 local terms energy: -126.914283 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -41.211 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: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -393.846168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.846168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.482710 (E_RNA) where: Base-Base interactions energy: -287.573 where: short stacking energy: -97.260 Base-Backbone interact. energy: -0.383 local terms energy: -114.526241 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -25.140 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: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -606.790475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.790475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.427449 (E_RNA) where: Base-Base interactions energy: -446.400 where: short stacking energy: -174.637 Base-Backbone interact. energy: -0.575 local terms energy: -161.459087 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -585.841443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.841443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278744 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.005 local terms energy: -154.765833 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -580.554081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.554081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.807257 (E_RNA) where: Base-Base interactions energy: -426.230 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.002 local terms energy: -154.575967 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -577.997007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.652592 (E_RNA) where: Base-Base interactions energy: -417.323 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.001 local terms energy: -162.522508 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -572.326209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.326209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.896089 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.003 local terms energy: -154.448324 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -578.888453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.888453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.698259 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.447 local terms energy: -152.285303 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -48.529 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: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -502.831767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.831767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.630005 (E_RNA) where: Base-Base interactions energy: -386.484 where: short stacking energy: -142.750 Base-Backbone interact. energy: -0.413 local terms energy: -116.732457 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -500.414114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.414114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.396980 (E_RNA) where: Base-Base interactions energy: -375.509 where: short stacking energy: -131.358 Base-Backbone interact. energy: -0.089 local terms energy: -127.798799 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -35.730 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: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -505.301577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.301577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.778009 (E_RNA) where: Base-Base interactions energy: -378.631 where: short stacking energy: -145.127 Base-Backbone interact. energy: -0.092 local terms energy: -128.054841 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -377.111337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.111337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.615324 (E_RNA) where: Base-Base interactions energy: -278.753 where: short stacking energy: -96.868 Base-Backbone interact. energy: -1.625 local terms energy: -105.237080 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -602.014473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.014473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.497113 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.463 local terms energy: -169.251323 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.483 (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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -579.161333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.161333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.636444 (E_RNA) where: Base-Base interactions energy: -433.833 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.001 local terms energy: -145.939319 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -583.732257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.732257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.870196 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.001 local terms energy: -153.529262 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -573.128423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.128423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.875493 (E_RNA) where: Base-Base interactions energy: -419.853 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.000 local terms energy: -156.671419 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -575.913239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.913239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.989684 (E_RNA) where: Base-Base interactions energy: -412.086 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.002 local terms energy: -164.901316 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -571.194888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.194888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.473844 (E_RNA) where: Base-Base interactions energy: -416.619 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.005 local terms energy: -154.850060 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -510.022412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.022412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.904417 (E_RNA) where: Base-Base interactions energy: -378.280 where: short stacking energy: -142.542 Base-Backbone interact. energy: -1.686 local terms energy: -130.938525 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -40.887 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: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -505.361905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.361905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.404519 (E_RNA) where: Base-Base interactions energy: -371.218 where: short stacking energy: -136.665 Base-Backbone interact. energy: 0.226 local terms energy: -138.412305 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -520.750548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.750548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.139319 (E_RNA) where: Base-Base interactions energy: -393.025 where: short stacking energy: -144.711 Base-Backbone interact. energy: -0.211 local terms energy: -127.903255 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -382.275119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.275119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.322578 (E_RNA) where: Base-Base interactions energy: -293.084 where: short stacking energy: -100.696 Base-Backbone interact. energy: 3.434 local terms energy: -98.673345 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 6.047 (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: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -601.617615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.617615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.974604 (E_RNA) where: Base-Base interactions energy: -438.117 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.001 local terms energy: -163.856722 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -582.202064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.202064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.585748 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.005 local terms energy: -154.198465 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -580.149127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.149127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.450712 (E_RNA) where: Base-Base interactions energy: -428.904 where: short stacking energy: -164.305 Base-Backbone interact. energy: 0.046 local terms energy: -151.998356 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -580.479409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.479409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.916961 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.003 local terms energy: -156.677693 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -48.079 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: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -551.223297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.223297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.919841 (E_RNA) where: Base-Base interactions energy: -411.958 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.010 local terms energy: -140.951911 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -48.905 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: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -558.979613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.979613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.576032 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.001 local terms energy: -153.874251 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -47.004 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: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -509.901602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.901602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.270374 (E_RNA) where: Base-Base interactions energy: -380.611 where: short stacking energy: -138.561 Base-Backbone interact. energy: 2.379 local terms energy: -133.038713 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -528.335258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.335258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.918830 (E_RNA) where: Base-Base interactions energy: -406.753 where: short stacking energy: -144.297 Base-Backbone interact. energy: 1.696 local terms energy: -123.861881 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -41.716 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: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -484.223741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.223741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.112457 (E_RNA) where: Base-Base interactions energy: -364.614 where: short stacking energy: -131.121 Base-Backbone interact. energy: -0.770 local terms energy: -122.728241 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -396.645827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.645827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.831571 (E_RNA) where: Base-Base interactions energy: -291.021 where: short stacking energy: -105.961 Base-Backbone interact. energy: 1.573 local terms energy: -115.383674 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 8.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -593.834326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.834326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.978520 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.003 local terms energy: -161.378919 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.445 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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -589.240648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.240648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.577597 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.001 local terms energy: -158.777038 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -585.996110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.996110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.494374 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.575 local terms energy: -159.473156 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -48.367 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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -576.013413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.013413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.396242 (E_RNA) where: Base-Base interactions energy: -419.891 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.004 local terms energy: -156.763130 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -566.581115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.581115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.032665 (E_RNA) where: Base-Base interactions energy: -408.339 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.165 local terms energy: -158.528641 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -560.189683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.189683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.751344 (E_RNA) where: Base-Base interactions energy: -420.326 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.004 local terms energy: -140.421052 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -508.095443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.095443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.932373 (E_RNA) where: Base-Base interactions energy: -382.857 where: short stacking energy: -140.919 Base-Backbone interact. energy: -0.757 local terms energy: -128.318528 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 3.837 (S_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: 168 Temperature: 1.250000 Total energy: -524.839343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.839343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.526274 (E_RNA) where: Base-Base interactions energy: -386.783 where: short stacking energy: -145.264 Base-Backbone interact. energy: 1.015 local terms energy: -139.757610 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -510.108638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.108638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.481105 (E_RNA) where: Base-Base interactions energy: -391.735 where: short stacking energy: -148.697 Base-Backbone interact. energy: -0.236 local terms energy: -119.510161 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -390.436934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.436934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.387961 (E_RNA) where: Base-Base interactions energy: -295.655 where: short stacking energy: -97.398 Base-Backbone interact. energy: 4.140 local terms energy: -104.873650 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 5.951 (S_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: 169 Temperature: 0.900000 Total energy: -595.962649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.962649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.101541 (E_RNA) where: Base-Base interactions energy: -438.419 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.003 local terms energy: -157.679453 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -50.316 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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -587.249551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.249551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.951621 (E_RNA) where: Base-Base interactions energy: -422.844 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.009 local terms energy: -165.098889 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -585.221171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.221171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.491351 (E_RNA) where: Base-Base interactions energy: -433.645 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.239 local terms energy: -151.606761 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -49.154 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: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -586.551135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.551135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917253 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.244 local terms energy: -159.158572 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -571.734862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.734862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.228442 (E_RNA) where: Base-Base interactions energy: -420.215 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.013 local terms energy: -152.086267 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -526.444453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.444453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.839737 (E_RNA) where: Base-Base interactions energy: -395.374 where: short stacking energy: -147.595 Base-Backbone interact. energy: 0.978 local terms energy: -132.442843 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -551.368735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.368735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.048105 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.829 local terms energy: -149.630782 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.492 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: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -532.594071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.359715 (E_RNA) where: Base-Base interactions energy: -399.159 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.063 local terms energy: -134.137388 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -495.818067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.818067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.018762 (E_RNA) where: Base-Base interactions energy: -375.588 where: short stacking energy: -138.759 Base-Backbone interact. energy: 0.557 local terms energy: -122.987368 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -406.626789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.626789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.500326 (E_RNA) where: Base-Base interactions energy: -302.497 where: short stacking energy: -99.151 Base-Backbone interact. energy: 0.559 local terms energy: -112.562587 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -602.467550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.467550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.667074 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -171.252 Base-Backbone interact. energy: -0.002 local terms energy: -163.521032 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -596.987533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.987533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.523791 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -171.761 Base-Backbone interact. energy: -0.163 local terms energy: -160.401016 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -50.484 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: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -584.084701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.084701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.528448 (E_RNA) where: Base-Base interactions energy: -421.622 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.122 local terms energy: -162.784335 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -49.283 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: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -578.860651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.860651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.443984 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.004 local terms energy: -149.970660 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -50.311 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: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -569.250733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.250733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.725608 (E_RNA) where: Base-Base interactions energy: -414.713 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.413 local terms energy: -155.562348 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -511.382164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.382164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.478935 (E_RNA) where: Base-Base interactions energy: -383.602 where: short stacking energy: -136.977 Base-Backbone interact. energy: 2.545 local terms energy: -134.421408 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -37.854 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: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -550.660655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.660655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.239532 (E_RNA) where: Base-Base interactions energy: -406.070 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.005 local terms energy: -146.426101 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -517.017169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.017169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.959891 (E_RNA) where: Base-Base interactions energy: -384.788 where: short stacking energy: -146.039 Base-Backbone interact. energy: -0.133 local terms energy: -133.038306 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -41.134 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: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -487.218529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.218529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.901684 (E_RNA) where: Base-Base interactions energy: -366.100 where: short stacking energy: -133.063 Base-Backbone interact. energy: 0.117 local terms energy: -127.919396 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -420.361729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.361729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.895491 (E_RNA) where: Base-Base interactions energy: -321.007 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.208 local terms energy: -104.680386 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -597.869720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.869720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.037621 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.004 local terms energy: -160.446421 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -598.876873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.876873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.935042 (E_RNA) where: Base-Base interactions energy: -438.817 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.003 local terms energy: -160.115578 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -46.826 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: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -588.583788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.583788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.761382 (E_RNA) where: Base-Base interactions energy: -433.491 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.027 local terms energy: -155.243640 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -595.035556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.035556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.480048 (E_RNA) where: Base-Base interactions energy: -437.843 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.002 local terms energy: -157.635084 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -580.825104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.825104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.104296 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.001 local terms energy: -146.074421 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.279 (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: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -566.662171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.662171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.193048 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.001 local terms energy: -154.079973 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -505.953633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.953633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.021257 (E_RNA) where: Base-Base interactions energy: -366.744 where: short stacking energy: -131.536 Base-Backbone interact. energy: -0.047 local terms energy: -145.230314 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 6.068 (S_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: 171 Temperature: 1.250000 Total energy: -516.450833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.450833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.134263 (E_RNA) where: Base-Base interactions energy: -390.866 where: short stacking energy: -141.008 Base-Backbone interact. energy: 0.925 local terms energy: -127.193368 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -36.147 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: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -492.888953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.888953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.010618 (E_RNA) where: Base-Base interactions energy: -370.698 where: short stacking energy: -135.546 Base-Backbone interact. energy: -0.679 local terms energy: -122.633945 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -412.443328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.443328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.029118 (E_RNA) where: Base-Base interactions energy: -313.169 where: short stacking energy: -107.922 Base-Backbone interact. energy: 0.065 local terms energy: -107.925185 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 8.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -597.398510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.398510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.634942 (E_RNA) where: Base-Base interactions energy: -439.328 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.122 local terms energy: -158.184231 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -48.245 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: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -586.668183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.668183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.215999 (E_RNA) where: Base-Base interactions energy: -430.877 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.009 local terms energy: -156.329383 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.684 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: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -587.805628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.805628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.277626 (E_RNA) where: Base-Base interactions energy: -430.746 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.010 local terms energy: -157.521118 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -586.594912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.721487 (E_RNA) where: Base-Base interactions energy: -430.080 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.575 local terms energy: -156.065871 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -565.024452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.583629 (E_RNA) where: Base-Base interactions energy: -420.236 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.002 local terms energy: -145.436139 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -556.493240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.493240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.027587 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.001 local terms energy: -139.607186 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -529.768507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.768507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.488051 (E_RNA) where: Base-Base interactions energy: -393.759 where: short stacking energy: -142.333 Base-Backbone interact. energy: 1.537 local terms energy: -138.266051 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -40.403 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: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -495.829850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.829850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.323111 (E_RNA) where: Base-Base interactions energy: -363.444 where: short stacking energy: -131.762 Base-Backbone interact. energy: 0.418 local terms energy: -135.296902 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -487.872136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.872136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.416144 (E_RNA) where: Base-Base interactions energy: -365.647 where: short stacking energy: -134.358 Base-Backbone interact. energy: 0.018 local terms energy: -124.786894 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -425.952384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.952384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.839846 (E_RNA) where: Base-Base interactions energy: -331.686 where: short stacking energy: -114.817 Base-Backbone interact. energy: -0.879 local terms energy: -98.170510 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -592.329238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.329238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.667393 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.000 local terms energy: -160.643595 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -594.283090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.283090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.572882 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.156 local terms energy: -163.119531 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -50.263 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: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -584.916728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.916728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.276402 (E_RNA) where: Base-Base interactions energy: -424.851 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.076 local terms energy: -160.908913 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -565.491878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.491878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.859695 (E_RNA) where: Base-Base interactions energy: -414.540 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.043 local terms energy: -151.486988 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -572.623310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.623310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.867618 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.002 local terms energy: -148.060490 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -48.906 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: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -562.721258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.721258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.804679 (E_RNA) where: Base-Base interactions energy: -413.500 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.042 local terms energy: -150.106083 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -524.924278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.924278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.104721 (E_RNA) where: Base-Base interactions energy: -384.090 where: short stacking energy: -142.058 Base-Backbone interact. energy: -0.026 local terms energy: -141.988266 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -40.303 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: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -497.884625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.884625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.328543 (E_RNA) where: Base-Base interactions energy: -379.397 where: short stacking energy: -147.510 Base-Backbone interact. energy: 0.320 local terms energy: -122.252384 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -38.899 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: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -496.634417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.634417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.194594 (E_RNA) where: Base-Base interactions energy: -371.024 where: short stacking energy: -129.760 Base-Backbone interact. energy: -0.060 local terms energy: -128.110434 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -38.953 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: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -408.043717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.043717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.098183 (E_RNA) where: Base-Base interactions energy: -320.534 where: short stacking energy: -98.486 Base-Backbone interact. energy: 1.271 local terms energy: -99.456207 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 9.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -602.784388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.784388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.991543 (E_RNA) where: Base-Base interactions energy: -444.909 where: short stacking energy: -174.640 Base-Backbone interact. energy: -0.001 local terms energy: -158.081661 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -50.719 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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -587.618749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.618749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.854765 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.001 local terms energy: -154.937767 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.308 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: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -590.739790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.739790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935671 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.001 local terms energy: -153.012912 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -48.612 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: 174 Temperature: 1.050000 Total energy: -581.024329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.024329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.378588 (E_RNA) where: Base-Base interactions energy: -434.152 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.002 local terms energy: -148.145665 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -572.469962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.469962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.765052 (E_RNA) where: Base-Base interactions energy: -429.736 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.217 local terms energy: -145.204797 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -562.992104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.992104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229857 (E_RNA) where: Base-Base interactions energy: -414.596 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.001 local terms energy: -148.632496 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -51.206 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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -518.850662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.850662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.261254 (E_RNA) where: Base-Base interactions energy: -382.988 where: short stacking energy: -150.465 Base-Backbone interact. energy: -0.612 local terms energy: -136.661140 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -508.875815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.875815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.208635 (E_RNA) where: Base-Base interactions energy: -383.182 where: short stacking energy: -139.963 Base-Backbone interact. energy: -0.805 local terms energy: -127.221317 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -483.241081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.241081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.042990 (E_RNA) where: Base-Base interactions energy: -373.957 where: short stacking energy: -138.642 Base-Backbone interact. energy: 2.022 local terms energy: -114.108223 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -10.531 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -429.939412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.939412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.305478 (E_RNA) where: Base-Base interactions energy: -308.203 where: short stacking energy: -108.568 Base-Backbone interact. energy: -0.013 local terms energy: -124.089613 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -27.050 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: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -609.499153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.499153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.706381 (E_RNA) where: Base-Base interactions energy: -441.960 where: short stacking energy: -175.146 Base-Backbone interact. energy: -0.001 local terms energy: -167.745689 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -52.314 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: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -594.393575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.393575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.703769 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.158 local terms energy: -160.813585 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -588.159215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.159215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.199755 (E_RNA) where: Base-Base interactions energy: -432.552 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.001 local terms energy: -155.647545 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -575.183700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.183700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.736963 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.123 local terms energy: -150.850514 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -566.001252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.001252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.650816 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.012 local terms energy: -147.673737 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -559.699213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.699213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.009436 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -161.453 Base-Backbone interact. energy: 1.930 local terms energy: -138.541216 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -503.869802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.869802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.485411 (E_RNA) where: Base-Base interactions energy: -376.443 where: short stacking energy: -138.279 Base-Backbone interact. energy: 5.915 local terms energy: -133.957792 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -39.947 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: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -505.992562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.992562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.114546 (E_RNA) where: Base-Base interactions energy: -367.153 where: short stacking energy: -134.361 Base-Backbone interact. energy: -0.009 local terms energy: -143.952954 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 5.122 (S_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: 175 Temperature: 1.300000 Total energy: -504.636082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.636082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.853364 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -140.097 Base-Backbone interact. energy: 1.241 local terms energy: -122.069178 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -425.366734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.366734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.513323 (E_RNA) where: Base-Base interactions energy: -335.439 where: short stacking energy: -113.653 Base-Backbone interact. energy: 3.890 local terms energy: -96.964681 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -600.533483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.533483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.772895 (E_RNA) where: Base-Base interactions energy: -435.659 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.004 local terms energy: -165.110045 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -589.806910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.806910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.164982 (E_RNA) where: Base-Base interactions energy: -430.199 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.001 local terms energy: -159.965045 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.625 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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -582.396731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.396731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.026551 (E_RNA) where: Base-Base interactions energy: -431.346 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.170 local terms energy: -153.145935 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -585.143443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.143443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.332677 (E_RNA) where: Base-Base interactions energy: -436.744 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.002 local terms energy: -148.586122 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -564.655523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.655523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.441101 (E_RNA) where: Base-Base interactions energy: -421.466 where: short stacking energy: -163.149 Base-Backbone interact. energy: 1.131 local terms energy: -145.106690 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -47.604 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: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -542.708594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.708594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.181721 (E_RNA) where: Base-Base interactions energy: -397.695 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.021 local terms energy: -146.485314 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -513.417342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.417342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.190795 (E_RNA) where: Base-Base interactions energy: -379.478 where: short stacking energy: -140.411 Base-Backbone interact. energy: 0.601 local terms energy: -136.313732 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 1.773 (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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -501.751401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.751401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.192211 (E_RNA) where: Base-Base interactions energy: -381.668 where: short stacking energy: -142.133 Base-Backbone interact. energy: 0.633 local terms energy: -125.156744 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -37.120 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: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -493.476703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.476703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.092004 (E_RNA) where: Base-Base interactions energy: -372.008 where: short stacking energy: -136.696 Base-Backbone interact. energy: 4.875 local terms energy: -128.959406 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -429.817198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.817198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.754542 (E_RNA) where: Base-Base interactions energy: -322.307 where: short stacking energy: -117.402 Base-Backbone interact. energy: 1.300 local terms energy: -113.747813 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -32.382 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: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -600.811883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.811883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.301742 (E_RNA) where: Base-Base interactions energy: -436.897 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.001 local terms energy: -164.403916 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -51.494 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: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -593.161020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.161020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246961 (E_RNA) where: Base-Base interactions energy: -440.714 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.292 local terms energy: -152.240193 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -585.041909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.041909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.406881 (E_RNA) where: Base-Base interactions energy: -422.525 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.007 local terms energy: -164.312530 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -581.885377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.885377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.596271 (E_RNA) where: Base-Base interactions energy: -426.023 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.002 local terms energy: -156.571237 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -48.673 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: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -579.365822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.365822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.547690 (E_RNA) where: Base-Base interactions energy: -418.066 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.004 local terms energy: -161.477724 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -524.021718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.021718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.476329 (E_RNA) where: Base-Base interactions energy: -401.683 where: short stacking energy: -148.069 Base-Backbone interact. energy: 1.479 local terms energy: -124.272145 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -35.540 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: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -540.306949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.306949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.220403 (E_RNA) where: Base-Base interactions energy: -401.840 where: short stacking energy: -151.442 Base-Backbone interact. energy: -0.186 local terms energy: -139.205998 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -518.562074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.562074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.885855 (E_RNA) where: Base-Base interactions energy: -391.691 where: short stacking energy: -142.875 Base-Backbone interact. energy: -0.155 local terms energy: -134.039510 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 7.324 (S_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: 177 Temperature: 1.300000 Total energy: -492.336413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.336413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.159509 (E_RNA) where: Base-Base interactions energy: -379.660 where: short stacking energy: -136.707 Base-Backbone interact. energy: 0.524 local terms energy: -115.023688 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -37.296 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: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -430.122452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.122452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.406201 (E_RNA) where: Base-Base interactions energy: -319.764 where: short stacking energy: -110.270 Base-Backbone interact. energy: 0.197 local terms energy: -113.839223 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -603.824066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.824066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.390597 (E_RNA) where: Base-Base interactions energy: -429.437 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.001 local terms energy: -174.952545 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -589.049918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.049918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.486818 (E_RNA) where: Base-Base interactions energy: -438.616 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.002 local terms energy: -150.869309 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -589.852363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.852363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.074294 (E_RNA) where: Base-Base interactions energy: -428.411 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.003 local terms energy: -161.661066 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -587.978047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.978047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.227471 (E_RNA) where: Base-Base interactions energy: -433.959 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.011 local terms energy: -154.594436 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -571.897509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.897509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.508001 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.138 local terms energy: -146.965107 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -47.078 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: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -539.097501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.097501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.822087 (E_RNA) where: Base-Base interactions energy: -399.145 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.219 local terms energy: -140.458392 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -41.928 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: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -539.694060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.694060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.454579 (E_RNA) where: Base-Base interactions energy: -407.801 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.044 local terms energy: -134.621941 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -513.653050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.653050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.947586 (E_RNA) where: Base-Base interactions energy: -374.220 where: short stacking energy: -137.066 Base-Backbone interact. energy: 0.430 local terms energy: -144.157779 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -488.538660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.538660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.659218 (E_RNA) where: Base-Base interactions energy: -361.976 where: short stacking energy: -133.472 Base-Backbone interact. energy: -0.723 local terms energy: -127.960017 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 2.121 (S_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: 178 Temperature: 1.350000 Total energy: -420.882941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.882941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.509924 (E_RNA) where: Base-Base interactions energy: -321.026 where: short stacking energy: -110.674 Base-Backbone interact. energy: -0.375 local terms energy: -103.108629 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -608.556646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.556646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.768765 (E_RNA) where: Base-Base interactions energy: -438.265 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.585 local terms energy: -169.918066 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -598.230443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.230443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.366654 (E_RNA) where: Base-Base interactions energy: -435.065 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.003 local terms energy: -163.298736 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -575.283576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.283576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608809 (E_RNA) where: Base-Base interactions energy: -422.093 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.004 local terms energy: -153.511463 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -579.355068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.355068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.912564 (E_RNA) where: Base-Base interactions energy: -422.323 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.001 local terms energy: -157.588714 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -563.988871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.988871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.640866 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.003 local terms energy: -147.209236 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -532.337497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.337497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.147498 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.036 local terms energy: -137.339047 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -543.717794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.717794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.086355 (E_RNA) where: Base-Base interactions energy: -409.220 where: short stacking energy: -153.915 Base-Backbone interact. energy: -0.003 local terms energy: -135.488875 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -499.800432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.800432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.569002 (E_RNA) where: Base-Base interactions energy: -378.935 where: short stacking energy: -145.371 Base-Backbone interact. energy: 4.346 local terms energy: -127.980187 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -38.520 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: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -516.730801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.730801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.683611 (E_RNA) where: Base-Base interactions energy: -376.226 where: short stacking energy: -145.911 Base-Backbone interact. energy: -0.245 local terms energy: -141.212775 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -38.581 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: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -454.633449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.633449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.069088 (E_RNA) where: Base-Base interactions energy: -358.649 where: short stacking energy: -128.893 Base-Backbone interact. energy: 2.396 local terms energy: -102.815337 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -596.189976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.189976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.352368 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.290 local terms energy: -166.109065 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -593.857427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.857427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.172920 (E_RNA) where: Base-Base interactions energy: -427.368 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.001 local terms energy: -166.803665 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -582.507693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.507693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.947571 (E_RNA) where: Base-Base interactions energy: -427.087 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.002 local terms energy: -155.858231 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -574.401856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.401856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.716918 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.035 local terms energy: -151.381799 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -50.354 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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -540.935466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.935466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.372295 (E_RNA) where: Base-Base interactions energy: -392.353 where: short stacking energy: -147.971 Base-Backbone interact. energy: 1.370 local terms energy: -151.389895 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -40.647 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: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -569.165907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.165907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.023066 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.003 local terms energy: -147.594818 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 1.857 (S_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: 180 Temperature: 1.200000 Total energy: -541.020236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.020236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.720024 (E_RNA) where: Base-Base interactions energy: -412.206 where: short stacking energy: -152.824 Base-Backbone interact. energy: -0.983 local terms energy: -128.531609 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -45.336 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: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -515.970669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.970669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.811708 (E_RNA) where: Base-Base interactions energy: -378.621 where: short stacking energy: -141.578 Base-Backbone interact. energy: 1.308 local terms energy: -141.499141 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 2.841 (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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -490.576789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.576789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.350451 (E_RNA) where: Base-Base interactions energy: -361.894 where: short stacking energy: -133.218 Base-Backbone interact. energy: 0.527 local terms energy: -133.983473 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -484.300566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.300566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.455807 (E_RNA) where: Base-Base interactions energy: -368.212 where: short stacking energy: -135.880 Base-Backbone interact. energy: 0.776 local terms energy: -118.020090 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -32.865 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: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -599.627010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.627010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.409693 (E_RNA) where: Base-Base interactions energy: -429.717 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.001 local terms energy: -170.691193 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -49.729 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: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -599.572255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.572255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.850347 (E_RNA) where: Base-Base interactions energy: -436.848 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.001 local terms energy: -163.001365 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -593.800191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.800191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.907600 (E_RNA) where: Base-Base interactions energy: -439.234 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.005 local terms energy: -154.668718 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -49.919 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -577.483969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.483969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.672684 (E_RNA) where: Base-Base interactions energy: -427.119 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.002 local terms energy: -150.552066 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -537.575427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.575427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.487532 (E_RNA) where: Base-Base interactions energy: -391.992 where: short stacking energy: -141.948 Base-Backbone interact. energy: 0.790 local terms energy: -147.285547 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -563.342520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.342520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.516106 (E_RNA) where: Base-Base interactions energy: -409.239 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.132 local terms energy: -154.145084 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -545.286232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.286232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.994324 (E_RNA) where: Base-Base interactions energy: -407.949 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.020 local terms energy: -141.502437 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.478 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -512.478158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.478158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.353675 (E_RNA) where: Base-Base interactions energy: -371.434 where: short stacking energy: -142.026 Base-Backbone interact. energy: 0.813 local terms energy: -145.732376 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -484.345562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.345562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.015830 (E_RNA) where: Base-Base interactions energy: -353.552 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.613 local terms energy: -132.851337 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 2.670 (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: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -491.428767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.428767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.293011 (E_RNA) where: Base-Base interactions energy: -373.270 where: short stacking energy: -133.169 Base-Backbone interact. energy: 1.050 local terms energy: -122.073230 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 2.864 (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: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -595.978318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.978318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.774282 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.633 local terms energy: -165.393276 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -52.837 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: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -598.268137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.268137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.385084 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -172.094 Base-Backbone interact. energy: -0.000 local terms energy: -160.797474 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -51.527 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: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -588.767625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.767625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.033306 (E_RNA) where: Base-Base interactions energy: -435.476 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.001 local terms energy: -153.555992 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -45.162 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -572.221383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.221383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.975866 (E_RNA) where: Base-Base interactions energy: -419.649 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.001 local terms energy: -153.325639 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -48.846 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: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -586.382477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.382477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.941563 (E_RNA) where: Base-Base interactions energy: -422.724 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.123 local terms energy: -164.094208 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -525.689234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.689234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.167656 (E_RNA) where: Base-Base interactions energy: -388.753 where: short stacking energy: -144.773 Base-Backbone interact. energy: -0.097 local terms energy: -137.317184 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -42.984 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: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -547.634197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.634197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.705339 (E_RNA) where: Base-Base interactions energy: -398.786 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.013 local terms energy: -150.157156 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -506.151873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.151873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.725034 (E_RNA) where: Base-Base interactions energy: -372.222 where: short stacking energy: -136.263 Base-Backbone interact. energy: 0.511 local terms energy: -140.014184 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -487.089314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.089314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.511395 (E_RNA) where: Base-Base interactions energy: -362.158 where: short stacking energy: -134.070 Base-Backbone interact. energy: 2.847 local terms energy: -132.201246 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -474.664580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.664580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.920097 (E_RNA) where: Base-Base interactions energy: -351.170 where: short stacking energy: -128.521 Base-Backbone interact. energy: -0.242 local terms energy: -125.508465 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -36.322 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: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -607.556941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.556941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.880705 (E_RNA) where: Base-Base interactions energy: -438.276 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.000 local terms energy: -169.604499 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.467 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: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -582.520047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.520047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.924841 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.041 local terms energy: -153.523105 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -46.222 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: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -580.747039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.119984 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.002 local terms energy: -150.437467 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -49.289 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: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -583.622849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.622849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.814089 (E_RNA) where: Base-Base interactions energy: -427.124 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.000 local terms energy: -156.689516 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -48.338 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: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -574.841956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.841956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.720688 (E_RNA) where: Base-Base interactions energy: -414.320 where: short stacking energy: -163.434 Base-Backbone interact. energy: 0.088 local terms energy: -161.489339 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.579 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -548.079614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.079614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.431301 (E_RNA) where: Base-Base interactions energy: -401.908 where: short stacking energy: -154.505 Base-Backbone interact. energy: 0.419 local terms energy: -148.399662 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -518.305443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.305443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.330444 (E_RNA) where: Base-Base interactions energy: -385.188 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.325 local terms energy: -134.574803 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -494.121589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.121589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.416074 (E_RNA) where: Base-Base interactions energy: -365.041 where: short stacking energy: -132.193 Base-Backbone interact. energy: 1.866 local terms energy: -133.241405 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -40.000 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: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -510.354875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.354875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.110688 (E_RNA) where: Base-Base interactions energy: -380.535 where: short stacking energy: -134.516 Base-Backbone interact. energy: -0.827 local terms energy: -130.748493 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -473.390338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.390338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.749802 (E_RNA) where: Base-Base interactions energy: -360.126 where: short stacking energy: -137.847 Base-Backbone interact. energy: 0.701 local terms energy: -116.324740 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -603.582419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.582419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.076094 (E_RNA) where: Base-Base interactions energy: -445.423 where: short stacking energy: -174.637 Base-Backbone interact. energy: -0.000 local terms energy: -158.653241 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -48.483 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: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -591.054063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.054063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.239653 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.312 local terms energy: -165.415645 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -592.337852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.337852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.006759 (E_RNA) where: Base-Base interactions energy: -420.115 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.002 local terms energy: -172.889706 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -49.558 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: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -578.292425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.292425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.512963 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.122 local terms energy: -150.761637 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -557.105979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.607283 (E_RNA) where: Base-Base interactions energy: -416.901 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.002 local terms energy: -142.807851 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -563.999212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.999212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.503594 (E_RNA) where: Base-Base interactions energy: -411.777 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.001 local terms energy: -152.725326 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -509.428094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.428094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.402076 (E_RNA) where: Base-Base interactions energy: -383.282 where: short stacking energy: -139.448 Base-Backbone interact. energy: 1.541 local terms energy: -128.661551 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -38.040 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: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -524.904978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.904978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.150469 (E_RNA) where: Base-Base interactions energy: -382.005 where: short stacking energy: -142.212 Base-Backbone interact. energy: 0.717 local terms energy: -145.366363 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -486.447713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.447713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.273453 (E_RNA) where: Base-Base interactions energy: -353.344 where: short stacking energy: -128.854 Base-Backbone interact. energy: -1.048 local terms energy: -134.880790 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -511.037604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.037604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.886691 (E_RNA) where: Base-Base interactions energy: -382.319 where: short stacking energy: -138.215 Base-Backbone interact. energy: -0.516 local terms energy: -129.050832 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -36.103 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: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -614.380743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.380743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.593718 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -178.632 Base-Backbone interact. energy: -0.000 local terms energy: -171.642371 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -589.980859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.980859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.110714 (E_RNA) where: Base-Base interactions energy: -426.808 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.158 local terms energy: -163.949573 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -586.155231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.155231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.575560 (E_RNA) where: Base-Base interactions energy: -422.458 where: short stacking energy: -162.621 Base-Backbone interact. energy: 0.279 local terms energy: -164.474843 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -570.554451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.554451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.272760 (E_RNA) where: Base-Base interactions energy: -415.409 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.002 local terms energy: -155.861952 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -47.097 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: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -579.061055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.061055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.630169 (E_RNA) where: Base-Base interactions energy: -427.630 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.001 local terms energy: -153.885543 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -563.653391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.653391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.111930 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.440 local terms energy: -151.910696 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -508.043168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.043168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.044078 (E_RNA) where: Base-Base interactions energy: -386.448 where: short stacking energy: -136.878 Base-Backbone interact. energy: 5.294 local terms energy: -128.890712 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -514.648101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.648101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.154491 (E_RNA) where: Base-Base interactions energy: -380.897 where: short stacking energy: -142.036 Base-Backbone interact. energy: -0.054 local terms energy: -135.034747 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -479.893121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.893121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.376832 (E_RNA) where: Base-Base interactions energy: -356.397 where: short stacking energy: -122.472 Base-Backbone interact. energy: -0.324 local terms energy: -126.655900 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -481.119444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.119444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.746086 (E_RNA) where: Base-Base interactions energy: -364.966 where: short stacking energy: -130.657 Base-Backbone interact. energy: 1.040 local terms energy: -119.819917 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -600.475104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.475104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.637368 (E_RNA) where: Base-Base interactions energy: -441.568 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.001 local terms energy: -160.880580 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -593.841214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.841214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.955071 (E_RNA) where: Base-Base interactions energy: -427.688 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.001 local terms energy: -166.265496 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -579.663541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.663541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.857150 (E_RNA) where: Base-Base interactions energy: -426.168 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.001 local terms energy: -155.565425 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -573.675975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.675975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.938701 (E_RNA) where: Base-Base interactions energy: -419.210 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.608 local terms energy: -154.569525 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -570.699620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.699620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.940579 (E_RNA) where: Base-Base interactions energy: -422.034 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.001 local terms energy: -148.905487 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -568.652923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.652923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.982437 (E_RNA) where: Base-Base interactions energy: -415.660 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.001 local terms energy: -153.321377 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -509.298537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.298537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.071136 (E_RNA) where: Base-Base interactions energy: -382.535 where: short stacking energy: -142.760 Base-Backbone interact. energy: -0.416 local terms energy: -127.119345 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -10.173 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -37.697 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: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -510.456679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.456679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.388888 (E_RNA) where: Base-Base interactions energy: -381.028 where: short stacking energy: -141.166 Base-Backbone interact. energy: 1.908 local terms energy: -133.931589 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -474.880673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.880673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.654945 (E_RNA) where: Base-Base interactions energy: -358.548 where: short stacking energy: -131.596 Base-Backbone interact. energy: 0.803 local terms energy: -119.909615 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -32.873 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: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -469.298696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.298696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.228135 (E_RNA) where: Base-Base interactions energy: -357.398 where: short stacking energy: -129.783 Base-Backbone interact. energy: 1.292 local terms energy: -117.122689 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 3.929 (S_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: 187 Temperature: 0.900000 Total energy: -593.431078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.891677 (E_RNA) where: Base-Base interactions energy: -435.629 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.281 local terms energy: -157.981784 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -588.236982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.236982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.944175 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.001 local terms energy: -162.755016 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -49.026 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: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -598.644943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.644943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.839436 (E_RNA) where: Base-Base interactions energy: -431.905 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.000 local terms energy: -166.934603 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -580.843502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.843502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.970229 (E_RNA) where: Base-Base interactions energy: -423.252 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.000 local terms energy: -157.851692 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -572.952288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.952288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.135114 (E_RNA) where: Base-Base interactions energy: -416.752 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.002 local terms energy: -156.380249 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -562.956781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.956781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.287642 (E_RNA) where: Base-Base interactions energy: -422.108 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.008 local terms energy: -141.171561 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -48.286 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: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -508.587698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.587698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.422237 (E_RNA) where: Base-Base interactions energy: -388.077 where: short stacking energy: -140.877 Base-Backbone interact. energy: 0.371 local terms energy: -122.716322 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -481.170024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.170024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.414867 (E_RNA) where: Base-Base interactions energy: -354.618 where: short stacking energy: -129.188 Base-Backbone interact. energy: 1.475 local terms energy: -131.271962 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -494.123095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.123095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.948359 (E_RNA) where: Base-Base interactions energy: -371.106 where: short stacking energy: -133.220 Base-Backbone interact. energy: -0.055 local terms energy: -127.805618 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -478.247049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.247049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.238600 (E_RNA) where: Base-Base interactions energy: -368.586 where: short stacking energy: -137.908 Base-Backbone interact. energy: 3.089 local terms energy: -116.742206 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -595.902898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.902898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.092598 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.001 local terms energy: -162.601365 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -599.550154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.550154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.758927 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.002 local terms energy: -168.916893 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -590.991456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.991456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.301856 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.122 local terms energy: -161.027208 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -51.669 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: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -609.525665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.525665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.773930 (E_RNA) where: Base-Base interactions energy: -442.386 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.000 local terms energy: -167.387800 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -575.814142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.814142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.120248 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.005 local terms energy: -152.295099 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -559.841129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.841129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.153557 (E_RNA) where: Base-Base interactions energy: -412.396 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.005 local terms energy: -147.752712 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -518.712066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.712066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.364429 (E_RNA) where: Base-Base interactions energy: -393.489 where: short stacking energy: -151.066 Base-Backbone interact. energy: -1.150 local terms energy: -124.725092 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -34.719 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: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -477.662397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.662397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.592036 (E_RNA) where: Base-Base interactions energy: -357.919 where: short stacking energy: -131.150 Base-Backbone interact. energy: -0.202 local terms energy: -123.471397 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 3.930 (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: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -489.603028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.603028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.573088 (E_RNA) where: Base-Base interactions energy: -382.387 where: short stacking energy: -140.548 Base-Backbone interact. energy: -0.721 local terms energy: -112.465590 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -7.520 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 5.970 (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: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -503.901829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.901829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.412724 (E_RNA) where: Base-Base interactions energy: -382.381 where: short stacking energy: -136.426 Base-Backbone interact. energy: 1.288 local terms energy: -124.320291 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -595.307845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.307845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.748266 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.001 local terms energy: -161.074037 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -597.344834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.344834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.725347 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.000 local terms energy: -166.087103 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -51.994 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: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -589.573620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.573620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.206124 (E_RNA) where: Base-Base interactions energy: -426.987 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.165 local terms energy: -163.053632 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.878 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: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -575.693071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.693071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.044566 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.011 local terms energy: -154.249430 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -574.051531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.051531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.702495 (E_RNA) where: Base-Base interactions energy: -423.942 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.000 local terms energy: -150.760001 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -577.444288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.444288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.034100 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.007 local terms energy: -159.359691 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -50.255 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -516.681365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.681365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.110444 (E_RNA) where: Base-Base interactions energy: -385.969 where: short stacking energy: -142.642 Base-Backbone interact. energy: -2.673 local terms energy: -132.467844 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -495.041295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.041295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.962015 (E_RNA) where: Base-Base interactions energy: -362.412 where: short stacking energy: -133.825 Base-Backbone interact. energy: -0.943 local terms energy: -138.606186 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -470.990056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.990056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.760072 (E_RNA) where: Base-Base interactions energy: -357.371 where: short stacking energy: -133.992 Base-Backbone interact. energy: -0.649 local terms energy: -114.740292 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -498.900910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.900910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.871476 (E_RNA) where: Base-Base interactions energy: -378.798 where: short stacking energy: -141.988 Base-Backbone interact. energy: 1.118 local terms energy: -122.661436 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -597.323673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.323673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.927948 (E_RNA) where: Base-Base interactions energy: -439.408 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.001 local terms energy: -159.312276 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -591.505359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.505359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.743075 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.042 local terms energy: -160.242414 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -589.571544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.571544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.027742 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.001 local terms energy: -153.447390 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -598.568885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.568885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.767846 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.001 local terms energy: -171.617803 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -578.822440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.822440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.180280 (E_RNA) where: Base-Base interactions energy: -421.858 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.005 local terms energy: -157.561035 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -566.827632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.827632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.106097 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.002 local terms energy: -143.208889 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -507.464429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.464429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.011127 (E_RNA) where: Base-Base interactions energy: -388.898 where: short stacking energy: -144.670 Base-Backbone interact. energy: -0.913 local terms energy: -124.200089 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -35.689 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: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -513.114311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.114311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.900886 (E_RNA) where: Base-Base interactions energy: -384.532 where: short stacking energy: -144.825 Base-Backbone interact. energy: 3.235 local terms energy: -133.604178 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -500.969253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.969253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.262224 (E_RNA) where: Base-Base interactions energy: -378.005 where: short stacking energy: -143.847 Base-Backbone interact. energy: 2.826 local terms energy: -126.083119 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -455.273626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.273626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.809911 (E_RNA) where: Base-Base interactions energy: -337.965 where: short stacking energy: -118.818 Base-Backbone interact. energy: 4.582 local terms energy: -124.427398 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. 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: -595.570144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.010196 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.122 local terms energy: -165.372750 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -593.439586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.439586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.609819 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.004 local terms energy: -162.390762 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -592.659557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.659557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.286973 (E_RNA) where: Base-Base interactions energy: -423.145 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.001 local terms energy: -170.140784 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.507 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: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -577.556224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.819356 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.001 local terms energy: -153.906932 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -48.775 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: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -567.907039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.907039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.170940 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.002 local terms energy: -139.624492 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -568.800944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.800944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.093209 (E_RNA) where: Base-Base interactions energy: -412.054 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.001 local terms energy: -157.766752 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -518.016698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.016698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.779806 (E_RNA) where: Base-Base interactions energy: -388.657 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.802 local terms energy: -129.321266 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -511.043570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.043570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.443018 (E_RNA) where: Base-Base interactions energy: -392.015 where: short stacking energy: -137.005 Base-Backbone interact. energy: -0.097 local terms energy: -120.586577 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -501.294045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.294045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.848124 (E_RNA) where: Base-Base interactions energy: -375.536 where: short stacking energy: -133.948 Base-Backbone interact. energy: -1.064 local terms energy: -126.248075 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 1.554 (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: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -439.387304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.387304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.240174 (E_RNA) where: Base-Base interactions energy: -337.351 where: short stacking energy: -115.318 Base-Backbone interact. energy: 2.747 local terms energy: -105.636941 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -596.695384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.695384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.939986 (E_RNA) where: Base-Base interactions energy: -432.803 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.002 local terms energy: -164.134139 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -595.433234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.433234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.608499 (E_RNA) where: Base-Base interactions energy: -435.374 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.050 local terms energy: -160.497740 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.175 (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: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -593.493121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.493121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.797649 (E_RNA) where: Base-Base interactions energy: -437.195 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.002 local terms energy: -156.600879 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -585.456343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.456343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.950713 (E_RNA) where: Base-Base interactions energy: -425.896 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.000 local terms energy: -160.054011 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -574.938237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.938237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323696 (E_RNA) where: Base-Base interactions energy: -425.904 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.003 local terms energy: -149.416485 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -565.935332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.935332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106831 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.364 local terms energy: -145.991489 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -512.559428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.559428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.131550 (E_RNA) where: Base-Base interactions energy: -374.996 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.313 local terms energy: -141.109461 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -505.146769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.146769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.164942 (E_RNA) where: Base-Base interactions energy: -384.673 where: short stacking energy: -143.355 Base-Backbone interact. energy: 0.262 local terms energy: -122.754387 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -38.252 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: 192 Temperature: 1.300000 Total energy: -455.283417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.283417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.342403 (E_RNA) where: Base-Base interactions energy: -348.480 where: short stacking energy: -121.078 Base-Backbone interact. energy: -1.547 local terms energy: -110.315417 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -511.017108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.017108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.188237 (E_RNA) where: Base-Base interactions energy: -381.715 where: short stacking energy: -140.168 Base-Backbone interact. energy: -1.014 local terms energy: -130.458836 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -599.292202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.292202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.575479 (E_RNA) where: Base-Base interactions energy: -423.851 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.041 local terms energy: -176.086728 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -593.317370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.317370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.448453 (E_RNA) where: Base-Base interactions energy: -430.770 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.001 local terms energy: -162.678099 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.731 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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -595.208673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.208673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.593199 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.042 local terms energy: -162.265373 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -51.110 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: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -586.149478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.149478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.334735 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.001 local terms energy: -161.727267 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -567.099319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.099319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.588478 (E_RNA) where: Base-Base interactions energy: -415.080 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.006 local terms energy: -154.621282 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -568.529106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.768018 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.002 local terms energy: -142.914547 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -529.858227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.858227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.693882 (E_RNA) where: Base-Base interactions energy: -388.464 where: short stacking energy: -142.962 Base-Backbone interact. energy: 3.078 local terms energy: -145.589953 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -507.361600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.361600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.955892 (E_RNA) where: Base-Base interactions energy: -374.428 where: short stacking energy: -132.986 Base-Backbone interact. energy: -0.233 local terms energy: -134.294794 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -470.850077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.850077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.146820 (E_RNA) where: Base-Base interactions energy: -346.907 where: short stacking energy: -122.914 Base-Backbone interact. energy: -0.240 local terms energy: -125.999046 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -487.317974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.317974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.467941 (E_RNA) where: Base-Base interactions energy: -365.159 where: short stacking energy: -145.213 Base-Backbone interact. energy: 1.755 local terms energy: -125.064491 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -603.408539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.408539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.585602 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.000 local terms energy: -168.235949 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -590.987935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.987935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.085138 (E_RNA) where: Base-Base interactions energy: -429.502 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.000 local terms energy: -161.582643 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -49.781 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: 194 Temperature: 1.000000 Total energy: -585.162566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.162566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.375147 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.017 local terms energy: -157.678788 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -583.719812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.719812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005448 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.004 local terms energy: -167.082853 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -50.044 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: 194 Temperature: 1.100000 Total energy: -579.435546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.435546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.952429 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -160.138 Base-Backbone interact. energy: -0.001 local terms energy: -158.259989 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -48.414 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: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -566.553981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.553981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.234962 (E_RNA) where: Base-Base interactions energy: -412.625 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.001 local terms energy: -155.271384 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -511.316154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.316154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.509162 (E_RNA) where: Base-Base interactions energy: -384.814 where: short stacking energy: -139.976 Base-Backbone interact. energy: -1.695 local terms energy: -124.999951 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -527.325125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.325125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.968518 (E_RNA) where: Base-Base interactions energy: -391.272 where: short stacking energy: -146.568 Base-Backbone interact. energy: 1.546 local terms energy: -138.241628 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -470.097978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.097978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.172887 (E_RNA) where: Base-Base interactions energy: -350.016 where: short stacking energy: -122.309 Base-Backbone interact. energy: -0.393 local terms energy: -124.764152 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -492.381304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.381304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.094325 (E_RNA) where: Base-Base interactions energy: -367.726 where: short stacking energy: -138.785 Base-Backbone interact. energy: -0.658 local terms energy: -126.022024 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -604.754369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.754369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.855077 (E_RNA) where: Base-Base interactions energy: -435.761 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.001 local terms energy: -169.092983 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -589.562645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.562645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.817774 (E_RNA) where: Base-Base interactions energy: -428.575 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.003 local terms energy: -161.239858 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -52.307 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: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -593.885342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.885342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.252225 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.001 local terms energy: -164.105407 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -581.786565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.786565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016064 (E_RNA) where: Base-Base interactions energy: -422.134 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.003 local terms energy: -159.879156 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -579.419864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.419864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.685218 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.002 local terms energy: -156.923263 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -560.024917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.024917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.562340 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.001 local terms energy: -149.298129 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -528.431973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.431973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.849328 (E_RNA) where: Base-Base interactions energy: -398.175 where: short stacking energy: -140.865 Base-Backbone interact. energy: -1.568 local terms energy: -129.106074 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -515.371558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.371558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.324193 (E_RNA) where: Base-Base interactions energy: -384.883 where: short stacking energy: -140.007 Base-Backbone interact. energy: -0.981 local terms energy: -131.459831 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -43.201 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: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -502.865423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.865423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.643271 (E_RNA) where: Base-Base interactions energy: -366.212 where: short stacking energy: -135.260 Base-Backbone interact. energy: -0.608 local terms energy: -138.822776 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 2.778 (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: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -463.707591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.707591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.636000 (E_RNA) where: Base-Base interactions energy: -336.758 where: short stacking energy: -116.328 Base-Backbone interact. energy: 1.039 local terms energy: -131.084235 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -602.874203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.874203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.107698 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.000 local terms energy: -168.789082 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -51.116 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: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -591.726941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.726941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.169118 (E_RNA) where: Base-Base interactions energy: -429.559 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.001 local terms energy: -163.336032 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -590.068980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.068980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427853 (E_RNA) where: Base-Base interactions energy: -433.966 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.169 local terms energy: -156.293527 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -574.765926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.765926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.043988 (E_RNA) where: Base-Base interactions energy: -409.937 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.011 local terms energy: -165.096046 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.371 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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -574.195238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.195238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.541456 (E_RNA) where: Base-Base interactions energy: -421.785 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.001 local terms energy: -152.755151 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -564.949691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.949691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.758352 (E_RNA) where: Base-Base interactions energy: -415.078 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.609 local terms energy: -150.071359 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -46.699 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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -504.872242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.872242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.138424 (E_RNA) where: Base-Base interactions energy: -379.105 where: short stacking energy: -141.879 Base-Backbone interact. energy: -3.176 local terms energy: -124.858210 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -527.267335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.267335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.014251 (E_RNA) where: Base-Base interactions energy: -397.382 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.118 local terms energy: -130.514439 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -490.249992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.249992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.432239 (E_RNA) where: Base-Base interactions energy: -373.246 where: short stacking energy: -144.817 Base-Backbone interact. energy: -1.694 local terms energy: -117.491748 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -452.392831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.392831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.785053 (E_RNA) where: Base-Base interactions energy: -340.170 where: short stacking energy: -126.293 Base-Backbone interact. energy: 1.206 local terms energy: -119.090610 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -595.581389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.581389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.835692 (E_RNA) where: Base-Base interactions energy: -434.472 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.002 local terms energy: -161.361818 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -593.221585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.221585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.432340 (E_RNA) where: Base-Base interactions energy: -426.799 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.044 local terms energy: -166.589145 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -589.263451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.263451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.423847 (E_RNA) where: Base-Base interactions energy: -431.267 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.158 local terms energy: -157.999412 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -581.128154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.128154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.945538 (E_RNA) where: Base-Base interactions energy: -435.521 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.008 local terms energy: -146.416341 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -50.786 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: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -569.605582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.605582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.037664 (E_RNA) where: Base-Base interactions energy: -416.881 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.002 local terms energy: -153.563737 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -569.190168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.190168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.477972 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.283 local terms energy: -147.750801 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -513.385491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.385491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.434553 (E_RNA) where: Base-Base interactions energy: -381.950 where: short stacking energy: -138.175 Base-Backbone interact. energy: -0.560 local terms energy: -131.924560 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -546.127858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.127858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.421298 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.012 local terms energy: -134.770841 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -501.586511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.586511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.052812 (E_RNA) where: Base-Base interactions energy: -366.664 where: short stacking energy: -132.459 Base-Backbone interact. energy: 0.827 local terms energy: -139.215359 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -446.033578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.033578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.486984 (E_RNA) where: Base-Base interactions energy: -337.864 where: short stacking energy: -115.788 Base-Backbone interact. energy: 0.403 local terms energy: -111.025717 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 2.453 (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: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -593.578319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.578319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.650447 (E_RNA) where: Base-Base interactions energy: -439.302 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.001 local terms energy: -154.347342 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -50.652 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: 198 Temperature: 0.950000 Total energy: -587.547876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.547876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.890070 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.005 local terms energy: -164.019031 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -51.472 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: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -589.702768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.702768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.217082 (E_RNA) where: Base-Base interactions energy: -428.573 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.042 local terms energy: -161.602284 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -574.876064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.876064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.154490 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.002 local terms energy: -154.905745 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.602 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: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -570.886050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.886050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.793256 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.001 local terms energy: -150.988570 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -562.356584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.356584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.475989 (E_RNA) where: Base-Base interactions energy: -420.380 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.002 local terms energy: -143.134123 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -537.931805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.931805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.297200 (E_RNA) where: Base-Base interactions energy: -408.574 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.820 local terms energy: -128.902829 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -508.676600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.676600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.567465 (E_RNA) where: Base-Base interactions energy: -368.992 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.979 local terms energy: -141.596184 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -483.899294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.899294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.186492 (E_RNA) where: Base-Base interactions energy: -357.090 where: short stacking energy: -122.407 Base-Backbone interact. energy: -0.242 local terms energy: -129.854788 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -443.137510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.137510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.926513 (E_RNA) where: Base-Base interactions energy: -330.931 where: short stacking energy: -115.460 Base-Backbone interact. energy: -2.336 local terms energy: -110.659085 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -595.791452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.791452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.988078 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.001 local terms energy: -157.789853 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -49.989 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: 199 Temperature: 0.950000 Total energy: -585.310345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.310345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.385720 (E_RNA) where: Base-Base interactions energy: -429.068 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.156 local terms energy: -156.161384 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -586.655727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.655727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.471157 (E_RNA) where: Base-Base interactions energy: -427.987 where: short stacking energy: -170.364 Base-Backbone interact. energy: -0.044 local terms energy: -160.439791 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -556.986206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.986206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.444476 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.003 local terms energy: -138.785764 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -578.740803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.740803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.148459 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.001 local terms energy: -150.372210 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -546.055378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.055378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.276556 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -158.160 Base-Backbone interact. energy: 0.399 local terms energy: -142.960722 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -48.665 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: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -554.927899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.927899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.355920 (E_RNA) where: Base-Base interactions energy: -411.385 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.005 local terms energy: -143.965481 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -522.039309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.039309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.424712 (E_RNA) where: Base-Base interactions energy: -389.521 where: short stacking energy: -148.103 Base-Backbone interact. energy: -0.455 local terms energy: -133.448598 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -484.834564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.834564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.743089 (E_RNA) where: Base-Base interactions energy: -365.895 where: short stacking energy: -135.833 Base-Backbone interact. energy: 0.364 local terms energy: -127.211768 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 7.909 (S_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: 199 Temperature: 1.350000 Total energy: -467.148099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.148099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.254019 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.420 local terms energy: -120.892069 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -601.781294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.781294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.816626 (E_RNA) where: Base-Base interactions energy: -427.848 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.001 local terms energy: -173.967858 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -591.765381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.765381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.856131 (E_RNA) where: Base-Base interactions energy: -424.039 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.026 local terms energy: -167.790795 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -583.633141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.633141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.006977 (E_RNA) where: Base-Base interactions energy: -427.906 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.364 local terms energy: -155.736476 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.519 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: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -580.884732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.884732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.092087 (E_RNA) where: Base-Base interactions energy: -424.945 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.368 local terms energy: -155.779529 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -51.445 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: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -559.855374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.855374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.148946 (E_RNA) where: Base-Base interactions energy: -415.036 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.082 local terms energy: -145.031239 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -561.113158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.113158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.204284 (E_RNA) where: Base-Base interactions energy: -412.029 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.144 local terms energy: -149.031138 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -559.480083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.480083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.773974 (E_RNA) where: Base-Base interactions energy: -418.714 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.121 local terms energy: -140.939136 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -501.729423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.729423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.537730 (E_RNA) where: Base-Base interactions energy: -374.759 where: short stacking energy: -140.111 Base-Backbone interact. energy: -1.662 local terms energy: -130.117091 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 4.808 (S_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: 200 Temperature: 1.300000 Total energy: -475.122435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.122435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.712247 (E_RNA) where: Base-Base interactions energy: -356.021 where: short stacking energy: -123.860 Base-Backbone interact. energy: -0.928 local terms energy: -124.201012 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -484.321855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.321855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.078124 (E_RNA) where: Base-Base interactions energy: -355.468 where: short stacking energy: -136.288 Base-Backbone interact. energy: -0.758 local terms energy: -128.852908 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -594.674176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.674176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.905578 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.122 local terms energy: -162.516351 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -586.412218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.412218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.735227 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.004 local terms energy: -149.592738 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -48.191 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: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -574.863149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.863149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.191817 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.001 local terms energy: -146.180527 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -47.327 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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -561.529187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.529187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.025889 (E_RNA) where: Base-Base interactions energy: -417.056 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.607 local terms energy: -144.363309 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -572.361460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.361460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.884804 (E_RNA) where: Base-Base interactions energy: -427.859 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.291 local terms energy: -144.734365 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -49.447 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: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -565.158955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.158955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.589005 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.010 local terms energy: -135.685208 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -46.913 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: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -562.077481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.077481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.492439 (E_RNA) where: Base-Base interactions energy: -410.451 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.003 local terms energy: -152.142617 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -504.180471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.180471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.651308 (E_RNA) where: Base-Base interactions energy: -379.956 where: short stacking energy: -138.456 Base-Backbone interact. energy: -0.382 local terms energy: -128.312804 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -461.768541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.768541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.503183 (E_RNA) where: Base-Base interactions energy: -350.286 where: short stacking energy: -121.562 Base-Backbone interact. energy: -0.278 local terms energy: -119.105075 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -491.973885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.973885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.811733 (E_RNA) where: Base-Base interactions energy: -357.258 where: short stacking energy: -127.463 Base-Backbone interact. energy: -0.370 local terms energy: -135.183828 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -33.313 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -600.091279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.091279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.129386 (E_RNA) where: Base-Base interactions energy: -440.859 where: short stacking energy: -174.604 Base-Backbone interact. energy: -0.004 local terms energy: -159.266354 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -597.181898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.181898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.558176 (E_RNA) where: Base-Base interactions energy: -437.613 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.126 local terms energy: -159.819039 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -589.871048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.137721 (E_RNA) where: Base-Base interactions energy: -428.181 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.291 local terms energy: -161.665112 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -565.831382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.831382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.972521 (E_RNA) where: Base-Base interactions energy: -420.203 where: short stacking energy: -161.089 Base-Backbone interact. energy: 3.690 local terms energy: -149.459999 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -575.731850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.731850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.884078 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.002 local terms energy: -155.814128 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -578.845968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.845968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265293 (E_RNA) where: Base-Base interactions energy: -425.304 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.291 local terms energy: -153.670617 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -47.749 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: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -556.714071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.714071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.217666 (E_RNA) where: Base-Base interactions energy: -413.581 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.001 local terms energy: -144.659720 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -497.237693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.237693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.559650 (E_RNA) where: Base-Base interactions energy: -378.809 where: short stacking energy: -141.600 Base-Backbone interact. energy: -0.520 local terms energy: -121.230089 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -489.927800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.927800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.953249 (E_RNA) where: Base-Base interactions energy: -372.731 where: short stacking energy: -135.250 Base-Backbone interact. energy: -1.232 local terms energy: -118.990943 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -448.900719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.900719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.791777 (E_RNA) where: Base-Base interactions energy: -332.982 where: short stacking energy: -117.716 Base-Backbone interact. energy: 0.480 local terms energy: -119.290443 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -599.951500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.951500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.372841 (E_RNA) where: Base-Base interactions energy: -436.471 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.163 local terms energy: -164.934217 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -592.545340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.545340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811724 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.322 local terms energy: -160.412426 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.431 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: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -582.900605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.900605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.283407 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.124 local terms energy: -155.023452 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -575.910650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.910650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.140770 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.049 local terms energy: -149.015631 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -567.128576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.128576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.429660 (E_RNA) where: Base-Base interactions energy: -420.623 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.124 local terms energy: -146.682256 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -563.784186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.784186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.157093 (E_RNA) where: Base-Base interactions energy: -401.883 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.002 local terms energy: -162.272815 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.379 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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -564.598466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.598466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.115874 (E_RNA) where: Base-Base interactions energy: -419.501 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.001 local terms energy: -150.564490 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -498.723233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.723233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.723762 (E_RNA) where: Base-Base interactions energy: -374.238 where: short stacking energy: -138.028 Base-Backbone interact. energy: 1.687 local terms energy: -127.172655 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -495.273420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.273420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.650528 (E_RNA) where: Base-Base interactions energy: -374.181 where: short stacking energy: -136.554 Base-Backbone interact. energy: 2.204 local terms energy: -123.673142 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -38.916 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: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -423.513086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.513086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.948366 (E_RNA) where: Base-Base interactions energy: -331.218 where: short stacking energy: -106.276 Base-Backbone interact. energy: -0.330 local terms energy: -94.400642 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 2.435 (S_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: 204 Temperature: 0.900000 Total energy: -600.520890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.520890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.937464 (E_RNA) where: Base-Base interactions energy: -438.861 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.124 local terms energy: -161.952081 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.336 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: 204 Temperature: 0.950000 Total energy: -596.649318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.649318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.954304 (E_RNA) where: Base-Base interactions energy: -441.715 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.001 local terms energy: -155.238878 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -581.435828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.435828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.624017 (E_RNA) where: Base-Base interactions energy: -425.720 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.003 local terms energy: -155.901586 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.378 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: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -582.819290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.819290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.969845 (E_RNA) where: Base-Base interactions energy: -425.705 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.002 local terms energy: -157.262722 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -51.547 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: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -586.436168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.436168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.038012 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.000 local terms energy: -163.840602 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -557.292592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.292592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.937381 (E_RNA) where: Base-Base interactions energy: -409.516 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.034 local terms energy: -148.386955 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -49.728 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: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -542.785571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.785571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.766815 (E_RNA) where: Base-Base interactions energy: -400.660 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.002 local terms energy: -143.821371 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -507.345887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.345887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.525143 (E_RNA) where: Base-Base interactions energy: -377.212 where: short stacking energy: -134.780 Base-Backbone interact. energy: -0.018 local terms energy: -132.294774 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -38.597 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: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -503.201551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.198117 (E_RNA) where: Base-Base interactions energy: -375.243 where: short stacking energy: -131.032 Base-Backbone interact. energy: 0.310 local terms energy: -130.265356 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -468.841671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.841671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.906839 (E_RNA) where: Base-Base interactions energy: -355.122 where: short stacking energy: -135.538 Base-Backbone interact. energy: 2.435 local terms energy: -124.220383 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -607.353455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.353455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.514614 (E_RNA) where: Base-Base interactions energy: -434.467 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.001 local terms energy: -173.359331 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -588.926657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.926657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.165399 (E_RNA) where: Base-Base interactions energy: -425.776 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.018 local terms energy: -163.370830 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -50.634 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: 205 Temperature: 1.000000 Total energy: -594.143327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.143327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.941132 (E_RNA) where: Base-Base interactions energy: -433.664 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.002 local terms energy: -161.275492 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -584.892530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.892530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.406283 (E_RNA) where: Base-Base interactions energy: -428.467 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.003 local terms energy: -156.936142 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -48.621 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: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -567.366973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.366973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.509953 (E_RNA) where: Base-Base interactions energy: -418.090 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.157 local terms energy: -149.263026 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -550.384850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.384850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.830326 (E_RNA) where: Base-Base interactions energy: -415.674 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.003 local terms energy: -135.153502 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.545 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: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -559.574008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.574008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.266373 (E_RNA) where: Base-Base interactions energy: -422.838 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.006 local terms energy: -137.422273 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -488.287998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.287998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.832306 (E_RNA) where: Base-Base interactions energy: -360.228 where: short stacking energy: -137.169 Base-Backbone interact. energy: 1.056 local terms energy: -131.660353 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -488.215730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.215730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.354080 (E_RNA) where: Base-Base interactions energy: -368.829 where: short stacking energy: -133.945 Base-Backbone interact. energy: -0.214 local terms energy: -123.311396 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -473.931551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.931551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.955225 (E_RNA) where: Base-Base interactions energy: -346.658 where: short stacking energy: -131.959 Base-Backbone interact. energy: 2.580 local terms energy: -134.876997 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -604.819725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.819725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.004040 (E_RNA) where: Base-Base interactions energy: -439.292 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.000 local terms energy: -165.712034 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -593.792907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.792907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.718343 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.698 local terms energy: -169.793393 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -596.005522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.005522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.222158 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.000 local terms energy: -165.883867 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -583.234706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.234706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.209953 (E_RNA) where: Base-Base interactions energy: -436.331 where: short stacking energy: -176.198 Base-Backbone interact. energy: -0.002 local terms energy: -147.876974 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.975 (S_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: 206 Temperature: 1.100000 Total energy: -557.253656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.253656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886761 (E_RNA) where: Base-Base interactions energy: -410.304 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.004 local terms energy: -150.341740 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.763 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -572.543928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.543928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.071639 (E_RNA) where: Base-Base interactions energy: -415.264 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.001 local terms energy: -157.806913 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -562.177768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.177768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.282922 (E_RNA) where: Base-Base interactions energy: -416.479 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.653 local terms energy: -147.058779 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -498.527182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.527182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.593991 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -137.797 Base-Backbone interact. energy: -0.505 local terms energy: -128.996559 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. 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: -506.724284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.724284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.838628 (E_RNA) where: Base-Base interactions energy: -377.691 where: short stacking energy: -143.244 Base-Backbone interact. energy: -0.729 local terms energy: -130.418846 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -457.854746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.854746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.252814 (E_RNA) where: Base-Base interactions energy: -341.591 where: short stacking energy: -125.623 Base-Backbone interact. energy: -0.741 local terms energy: -121.636157 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -603.520240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.520240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.669242 (E_RNA) where: Base-Base interactions energy: -443.331 where: short stacking energy: -171.356 Base-Backbone interact. energy: -0.279 local terms energy: -160.058903 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -50.600 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: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -589.474423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.474423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.869305 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.002 local terms energy: -163.409752 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.801 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: 207 Temperature: 1.000000 Total energy: -592.306477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.306477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050982 (E_RNA) where: Base-Base interactions energy: -428.778 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.001 local terms energy: -164.272089 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -47.951 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: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -575.549392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.549392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.206022 (E_RNA) where: Base-Base interactions energy: -422.327 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.042 local terms energy: -154.835108 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -573.153377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.153377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.422222 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.005 local terms energy: -155.692425 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -561.757034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.757034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.811599 (E_RNA) where: Base-Base interactions energy: -422.025 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.024 local terms energy: -140.763080 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -556.133284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.133284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.646136 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.002 local terms energy: -135.588797 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -511.000312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.000312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.645767 (E_RNA) where: Base-Base interactions energy: -382.502 where: short stacking energy: -133.473 Base-Backbone interact. energy: 2.306 local terms energy: -134.449722 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 3.645 (S_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: 207 Temperature: 1.300000 Total energy: -493.558873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.558873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.723036 (E_RNA) where: Base-Base interactions energy: -374.793 where: short stacking energy: -139.367 Base-Backbone interact. energy: 1.306 local terms energy: -124.236376 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -448.523076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.523076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.126031 (E_RNA) where: Base-Base interactions energy: -342.970 where: short stacking energy: -134.912 Base-Backbone interact. energy: -0.256 local terms energy: -109.900195 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -598.919034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.919034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.030501 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.122 local terms energy: -168.174940 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -596.458716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.458716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.527004 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.014 local terms energy: -163.558216 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -50.295 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: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -586.145172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.145172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.273183 (E_RNA) where: Base-Base interactions energy: -436.167 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.006 local terms energy: -150.100151 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -578.169666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.169666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.414100 (E_RNA) where: Base-Base interactions energy: -425.801 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.164 local terms energy: -153.272622 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -575.667141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.667141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.983396 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.000 local terms energy: -145.897097 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -558.755277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.755277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.542863 (E_RNA) where: Base-Base interactions energy: -416.598 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.009 local terms energy: -142.935416 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -47.068 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: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -547.552651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.552651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.788571 (E_RNA) where: Base-Base interactions energy: -420.868 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.298 local terms energy: -127.622682 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -46.891 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: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -510.711711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.711711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.178708 (E_RNA) where: Base-Base interactions energy: -386.706 where: short stacking energy: -142.832 Base-Backbone interact. energy: 1.573 local terms energy: -127.045284 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -499.335316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.335316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.670606 (E_RNA) where: Base-Base interactions energy: -363.009 where: short stacking energy: -130.415 Base-Backbone interact. energy: 1.721 local terms energy: -140.382673 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 2.335 (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: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -429.638980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.638980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.107400 (E_RNA) where: Base-Base interactions energy: -306.750 where: short stacking energy: -113.990 Base-Backbone interact. energy: -0.015 local terms energy: -127.342871 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 4.468 (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: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -599.990911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.990911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.372046 (E_RNA) where: Base-Base interactions energy: -442.663 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.590 local terms energy: -157.118395 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -49.344 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: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -593.249147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.650374 (E_RNA) where: Base-Base interactions energy: -430.477 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.006 local terms energy: -163.167807 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -50.145 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: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -588.109422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.109422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.580396 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.001 local terms energy: -160.235204 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -583.691505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.691505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925718 (E_RNA) where: Base-Base interactions energy: -432.665 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.124 local terms energy: -151.136976 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.309 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: 209 Temperature: 1.100000 Total energy: -570.432951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.744768 (E_RNA) where: Base-Base interactions energy: -408.958 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.042 local terms energy: -161.744565 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.666 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: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -554.804722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.804722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.141342 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.005 local terms energy: -142.064472 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -46.632 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: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -550.435767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.435767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.736942 (E_RNA) where: Base-Base interactions energy: -412.737 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.322 local terms energy: -137.678256 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -489.090485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.090485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.765185 (E_RNA) where: Base-Base interactions energy: -374.623 where: short stacking energy: -140.136 Base-Backbone interact. energy: 0.185 local terms energy: -117.326574 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -514.854373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.854373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.651596 (E_RNA) where: Base-Base interactions energy: -383.248 where: short stacking energy: -132.479 Base-Backbone interact. energy: 1.628 local terms energy: -135.031425 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -39.485 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: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -422.277592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.277592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.880512 (E_RNA) where: Base-Base interactions energy: -320.447 where: short stacking energy: -118.273 Base-Backbone interact. energy: 0.511 local terms energy: -112.790044 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -597.195233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.195233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.453834 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.212 local terms energy: -162.539582 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -591.806259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.806259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.233388 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.002 local terms energy: -167.309798 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -593.095660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.095660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.568534 (E_RNA) where: Base-Base interactions energy: -433.936 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.002 local terms energy: -159.630185 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -47.426 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: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -576.283608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.283608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.773536 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.123 local terms energy: -153.476541 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -48.488 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: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -572.346151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.346151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.414443 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.001 local terms energy: -148.454713 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -569.874769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.874769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.077219 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.001 local terms energy: -151.985431 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -547.143403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.143403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.710255 (E_RNA) where: Base-Base interactions energy: -411.308 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.019 local terms energy: -136.383921 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -48.474 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: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -486.703539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.703539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.680304 (E_RNA) where: Base-Base interactions energy: -360.774 where: short stacking energy: -134.138 Base-Backbone interact. energy: 0.201 local terms energy: -127.107624 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -498.299802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.299802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.844510 (E_RNA) where: Base-Base interactions energy: -372.211 where: short stacking energy: -140.102 Base-Backbone interact. energy: -0.189 local terms energy: -133.444579 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 7.545 (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: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -430.635248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.635248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.930986 (E_RNA) where: Base-Base interactions energy: -314.190 where: short stacking energy: -115.762 Base-Backbone interact. energy: -1.751 local terms energy: -120.471118 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 5.296 (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: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -598.941364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.941364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.165580 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.017 local terms energy: -161.879211 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -52.177 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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -596.089068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.089068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.738261 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.000 local terms energy: -170.151113 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -598.073532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.073532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.586839 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.000 local terms energy: -159.879931 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -587.321536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.321536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.946380 (E_RNA) where: Base-Base interactions energy: -425.960 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.001 local terms energy: -161.984566 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.866 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: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -578.003126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.003126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.289796 (E_RNA) where: Base-Base interactions energy: -428.297 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.001 local terms energy: -149.991930 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -559.324788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.324788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.919392 (E_RNA) where: Base-Base interactions energy: -410.736 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.003 local terms energy: -149.180572 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -557.914548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.914548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.369193 (E_RNA) where: Base-Base interactions energy: -422.538 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.001 local terms energy: -135.830636 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -513.657429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.657429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.858905 (E_RNA) where: Base-Base interactions energy: -381.801 where: short stacking energy: -148.499 Base-Backbone interact. energy: -1.333 local terms energy: -131.724218 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -478.383676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.383676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.740496 (E_RNA) where: Base-Base interactions energy: -364.616 where: short stacking energy: -130.962 Base-Backbone interact. energy: 0.642 local terms energy: -117.767264 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -399.750860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.750860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.337992 (E_RNA) where: Base-Base interactions energy: -297.011 where: short stacking energy: -106.097 Base-Backbone interact. energy: 1.230 local terms energy: -108.556597 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -606.493941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.493941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.714803 (E_RNA) where: Base-Base interactions energy: -446.009 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.002 local terms energy: -160.704086 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -50.162 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: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -592.345496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.345496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757231 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.002 local terms energy: -162.216893 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -581.926897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.926897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.420553 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.001 local terms energy: -160.256620 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -48.433 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: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -575.377161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.377161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.748251 (E_RNA) where: Base-Base interactions energy: -422.838 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.002 local terms energy: -152.907775 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -581.335826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.671693 (E_RNA) where: Base-Base interactions energy: -428.313 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.042 local terms energy: -153.316530 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -50.061 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: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -553.550296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.550296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.994048 (E_RNA) where: Base-Base interactions energy: -407.443 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.011 local terms energy: -148.468458 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -523.765382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.765382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.789071 (E_RNA) where: Base-Base interactions energy: -381.060 where: short stacking energy: -144.134 Base-Backbone interact. energy: -1.106 local terms energy: -145.623558 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -552.637320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.637320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.945993 (E_RNA) where: Base-Base interactions energy: -408.634 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.197 local terms energy: -144.610290 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -457.358802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.358802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.653710 (E_RNA) where: Base-Base interactions energy: -334.859 where: short stacking energy: -129.703 Base-Backbone interact. energy: 1.757 local terms energy: -133.551729 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -393.078453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.078453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.080372 (E_RNA) where: Base-Base interactions energy: -304.906 where: short stacking energy: -96.188 Base-Backbone interact. energy: -0.550 local terms energy: -93.625127 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -26.216 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: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -600.581974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.581974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.740445 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.290 local terms energy: -167.206244 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -595.236234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.236234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.589717 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -166.341 Base-Backbone interact. energy: 1.174 local terms energy: -165.749671 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -587.917546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.917546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.301739 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -173.542 Base-Backbone interact. energy: -0.239 local terms energy: -149.253862 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -585.763463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.763463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.966915 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.001 local terms energy: -162.122211 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -569.763207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.763207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.379439 (E_RNA) where: Base-Base interactions energy: -426.352 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.083 local terms energy: -143.945000 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -48.765 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: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -564.674101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.674101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.494117 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.001 local terms energy: -150.188601 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -50.196 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: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -513.502450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.502450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.961026 (E_RNA) where: Base-Base interactions energy: -387.260 where: short stacking energy: -144.227 Base-Backbone interact. energy: 0.174 local terms energy: -130.875195 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -540.260107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.260107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.729015 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -148.548 Base-Backbone interact. energy: -0.012 local terms energy: -143.045475 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -471.121737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.121737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.583501 (E_RNA) where: Base-Base interactions energy: -344.527 where: short stacking energy: -124.160 Base-Backbone interact. energy: -0.531 local terms energy: -131.525419 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -398.209405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.209405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.148058 (E_RNA) where: Base-Base interactions energy: -308.259 where: short stacking energy: -114.668 Base-Backbone interact. energy: -0.401 local terms energy: -97.487998 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -597.477352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.477352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.823720 (E_RNA) where: Base-Base interactions energy: -434.108 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.063 local terms energy: -163.653285 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -51.969 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: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -602.652921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.652921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.885160 (E_RNA) where: Base-Base interactions energy: -434.482 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.004 local terms energy: -168.399150 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -585.859356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.859356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.346429 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.043 local terms energy: -165.226671 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -579.298643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.298643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.890933 (E_RNA) where: Base-Base interactions energy: -428.694 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.122 local terms energy: -151.074523 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -47.682 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: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -562.010119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.010119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.225387 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.246 local terms energy: -134.847338 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -564.011575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.011575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.318563 (E_RNA) where: Base-Base interactions energy: -421.702 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.002 local terms energy: -142.614829 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -541.780523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.780523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.114692 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.002 local terms energy: -132.857361 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -501.727825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.727825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.551172 (E_RNA) where: Base-Base interactions energy: -362.850 where: short stacking energy: -132.362 Base-Backbone interact. energy: -0.868 local terms energy: -145.833477 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 7.823 (S_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: 214 Temperature: 1.300000 Total energy: -500.226211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.226211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.137938 (E_RNA) where: Base-Base interactions energy: -364.554 where: short stacking energy: -131.251 Base-Backbone interact. energy: -0.255 local terms energy: -138.329149 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -414.527233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.527233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.136578 (E_RNA) where: Base-Base interactions energy: -318.846 where: short stacking energy: -117.744 Base-Backbone interact. energy: -0.366 local terms energy: -103.924671 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -603.859230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.859230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.077848 (E_RNA) where: Base-Base interactions energy: -436.240 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.157 local terms energy: -167.681214 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -595.005501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.005501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.265004 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.002 local terms energy: -155.603218 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -589.575662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.575662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.738062 (E_RNA) where: Base-Base interactions energy: -422.542 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.574 local terms energy: -166.621358 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -50.618 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: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -574.035654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.035654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.530802 (E_RNA) where: Base-Base interactions energy: -420.306 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.010 local terms energy: -154.214597 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -50.404 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: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -576.215602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.215602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.723239 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.049 local terms energy: -150.470540 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -50.017 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: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -558.000515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.000515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.635837 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.603 local terms energy: -144.168671 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -47.750 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: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -548.439369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.439369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.519127 (E_RNA) where: Base-Base interactions energy: -413.550 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.004 local terms energy: -134.965150 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -47.712 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: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -489.903321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.903321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.098591 (E_RNA) where: Base-Base interactions energy: -372.127 where: short stacking energy: -134.579 Base-Backbone interact. energy: 0.346 local terms energy: -119.317509 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -475.320009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.320009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.204938 (E_RNA) where: Base-Base interactions energy: -357.817 where: short stacking energy: -135.368 Base-Backbone interact. energy: 1.361 local terms energy: -121.748875 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -392.443420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.443420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.368360 (E_RNA) where: Base-Base interactions energy: -305.828 where: short stacking energy: -104.309 Base-Backbone interact. energy: 1.650 local terms energy: -94.190489 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -605.018449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.018449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.238771 (E_RNA) where: Base-Base interactions energy: -440.511 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.001 local terms energy: -164.727085 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -591.552711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.552711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.932237 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.003 local terms energy: -160.997529 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -582.391352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.391352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706771 (E_RNA) where: Base-Base interactions energy: -422.434 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.123 local terms energy: -160.149953 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -48.390 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: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -578.375237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.375237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.787665 (E_RNA) where: Base-Base interactions energy: -425.119 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.003 local terms energy: -153.665962 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -48.592 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: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -564.386443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.386443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.743416 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.294 local terms energy: -149.676438 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -559.888336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.888336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.480876 (E_RNA) where: Base-Base interactions energy: -422.686 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.006 local terms energy: -137.788997 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -49.653 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -530.933175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.933175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.679521 (E_RNA) where: Base-Base interactions energy: -397.158 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.293 local terms energy: -135.228244 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -505.721529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.721529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.626970 (E_RNA) where: Base-Base interactions energy: -382.966 where: short stacking energy: -139.893 Base-Backbone interact. energy: -0.452 local terms energy: -125.208778 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -479.241267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.241267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.093366 (E_RNA) where: Base-Base interactions energy: -352.348 where: short stacking energy: -129.898 Base-Backbone interact. energy: 0.152 local terms energy: -128.897553 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 1.852 (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: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -407.280389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.280389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.287319 (E_RNA) where: Base-Base interactions energy: -298.638 where: short stacking energy: -109.033 Base-Backbone interact. energy: 4.748 local terms energy: -117.398127 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -26.918 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: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -602.060631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.060631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.717491 (E_RNA) where: Base-Base interactions energy: -444.442 where: short stacking energy: -175.482 Base-Backbone interact. energy: -0.279 local terms energy: -157.996310 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -51.794 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: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -589.347649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.347649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538078 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.001 local terms energy: -158.472190 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -51.410 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: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -585.445790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.445790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.625092 (E_RNA) where: Base-Base interactions energy: -432.003 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.002 local terms energy: -153.620553 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -574.279578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.961545 (E_RNA) where: Base-Base interactions energy: -430.168 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.003 local terms energy: -144.790784 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -47.807 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: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -578.748642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.748642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.216239 (E_RNA) where: Base-Base interactions energy: -424.636 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.003 local terms energy: -155.008271 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -556.886097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.886097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.235850 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.002 local terms energy: -136.324705 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -540.903938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.903938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.511000 (E_RNA) where: Base-Base interactions energy: -399.294 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.679 local terms energy: -141.538088 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -482.215074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.215074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.443175 (E_RNA) where: Base-Base interactions energy: -367.877 where: short stacking energy: -134.595 Base-Backbone interact. energy: -0.230 local terms energy: -116.336718 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -506.195345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.195345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.948392 (E_RNA) where: Base-Base interactions energy: -374.070 where: short stacking energy: -134.983 Base-Backbone interact. energy: 2.800 local terms energy: -136.678476 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -424.022526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.022526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.347758 (E_RNA) where: Base-Base interactions energy: -330.426 where: short stacking energy: -114.968 Base-Backbone interact. energy: -0.827 local terms energy: -95.094189 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -600.002395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.002395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.146105 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.003 local terms energy: -162.333531 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -52.017 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -602.148279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.148279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.626737 (E_RNA) where: Base-Base interactions energy: -435.596 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.882 local terms energy: -166.148376 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -585.900126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.900126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063410 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.002 local terms energy: -156.267514 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -50.540 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: 218 Temperature: 1.050000 Total energy: -575.369639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.369639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.151627 (E_RNA) where: Base-Base interactions energy: -419.095 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.002 local terms energy: -157.054415 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -51.131 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: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -578.380613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.380613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.963823 (E_RNA) where: Base-Base interactions energy: -416.611 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.004 local terms energy: -162.348632 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -49.481 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: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -555.291693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.291693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.845186 (E_RNA) where: Base-Base interactions energy: -405.811 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.580 local terms energy: -149.453667 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -543.107524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.107524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.521499 (E_RNA) where: Base-Base interactions energy: -404.088 where: short stacking energy: -146.952 Base-Backbone interact. energy: -0.116 local terms energy: -139.317027 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -509.599788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.599788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.402899 (E_RNA) where: Base-Base interactions energy: -384.738 where: short stacking energy: -143.770 Base-Backbone interact. energy: 0.822 local terms energy: -129.486325 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 3.803 (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: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -495.187646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.187646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.181551 (E_RNA) where: Base-Base interactions energy: -365.396 where: short stacking energy: -134.244 Base-Backbone interact. energy: -0.006 local terms energy: -133.778745 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -410.038924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.038924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.223284 (E_RNA) where: Base-Base interactions energy: -303.338 where: short stacking energy: -111.042 Base-Backbone interact. energy: 1.203 local terms energy: -113.088286 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -592.001746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.001746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.198052 (E_RNA) where: Base-Base interactions energy: -431.045 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.002 local terms energy: -161.151816 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -600.160076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.160076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.508071 (E_RNA) where: Base-Base interactions energy: -442.701 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.001 local terms energy: -157.806626 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.268 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -578.245138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.245138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.886479 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.021 local terms energy: -155.500714 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -50.463 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: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -565.868985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.868985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.230716 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.787 local terms energy: -148.700205 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -47.906 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: 219 Temperature: 1.100000 Total energy: -577.809573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.809573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.233968 (E_RNA) where: Base-Base interactions energy: -413.479 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.239 local terms energy: -164.516602 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.852 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: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -564.321546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.321546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.470944 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.009 local terms energy: -147.032308 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -47.524 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: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -534.420693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.420693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.112255 (E_RNA) where: Base-Base interactions energy: -394.058 where: short stacking energy: -144.615 Base-Backbone interact. energy: -0.001 local terms energy: -141.053407 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -504.606716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.606716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.327042 (E_RNA) where: Base-Base interactions energy: -384.224 where: short stacking energy: -137.651 Base-Backbone interact. energy: 0.244 local terms energy: -126.346663 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -496.318060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.318060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.164111 (E_RNA) where: Base-Base interactions energy: -364.149 where: short stacking energy: -138.018 Base-Backbone interact. energy: -2.192 local terms energy: -133.822874 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 3.846 (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: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -421.729627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.729627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.644051 (E_RNA) where: Base-Base interactions energy: -325.499 where: short stacking energy: -116.747 Base-Backbone interact. energy: 2.081 local terms energy: -102.226189 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 3.914 (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: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -612.846970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.846970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.904686 (E_RNA) where: Base-Base interactions energy: -438.487 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.000 local terms energy: -174.417314 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -599.089461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.089461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.245218 (E_RNA) where: Base-Base interactions energy: -436.261 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.075 local terms energy: -163.511327 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -587.446917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.446917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.161084 (E_RNA) where: Base-Base interactions energy: -441.993 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.013 local terms energy: -146.154837 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -575.489667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.489667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.620285 (E_RNA) where: Base-Base interactions energy: -418.341 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.043 local terms energy: -157.235370 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -48.610 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: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -576.893788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.893788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.081134 (E_RNA) where: Base-Base interactions energy: -429.607 where: short stacking energy: -167.453 Base-Backbone interact. energy: 0.142 local terms energy: -147.615884 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -560.415827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.415827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.145771 (E_RNA) where: Base-Base interactions energy: -407.213 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.575 local terms energy: -153.358427 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -48.935 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: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -543.917546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.917546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.314985 (E_RNA) where: Base-Base interactions energy: -407.258 where: short stacking energy: -147.675 Base-Backbone interact. energy: -0.135 local terms energy: -137.921941 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -504.204417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.204417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.570325 (E_RNA) where: Base-Base interactions energy: -368.267 where: short stacking energy: -135.192 Base-Backbone interact. energy: 1.943 local terms energy: -140.246143 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -38.132 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: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -502.011606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.011606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.120640 (E_RNA) where: Base-Base interactions energy: -378.988 where: short stacking energy: -144.914 Base-Backbone interact. energy: 4.772 local terms energy: -129.904099 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -397.748452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.748452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.109498 (E_RNA) where: Base-Base interactions energy: -300.592 where: short stacking energy: -113.119 Base-Backbone interact. energy: 0.829 local terms energy: -107.346392 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 9.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -600.812320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.839852 (E_RNA) where: Base-Base interactions energy: -435.408 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.125 local terms energy: -165.306932 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -52.112 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: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -590.772830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.772830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004947 (E_RNA) where: Base-Base interactions energy: -439.612 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.001 local terms energy: -152.129826 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -587.535281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.535281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763257 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.009 local terms energy: -154.074597 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -586.076720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.076720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.545448 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.001 local terms energy: -159.321734 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -51.288 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: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -560.163810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.163810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.569887 (E_RNA) where: Base-Base interactions energy: -422.400 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.003 local terms energy: -138.895693 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -563.504732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.504732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.244455 (E_RNA) where: Base-Base interactions energy: -418.644 where: short stacking energy: -158.462 Base-Backbone interact. energy: -0.042 local terms energy: -145.558180 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -48.524 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: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -534.110077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.110077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.449006 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -141.093 Base-Backbone interact. energy: -0.217 local terms energy: -131.027452 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -515.259625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.259625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.118357 (E_RNA) where: Base-Base interactions energy: -372.272 where: short stacking energy: -136.240 Base-Backbone interact. energy: 0.897 local terms energy: -144.743327 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -37.198 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: 221 Temperature: 1.300000 Total energy: -482.061266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.061266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.051975 (E_RNA) where: Base-Base interactions energy: -358.074 where: short stacking energy: -131.797 Base-Backbone interact. energy: -0.488 local terms energy: -125.490678 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -402.237612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.237612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.571442 (E_RNA) where: Base-Base interactions energy: -299.431 where: short stacking energy: -106.495 Base-Backbone interact. energy: 2.404 local terms energy: -112.543962 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 7.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -596.947978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.947978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.210173 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.122 local terms energy: -166.910194 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -592.942810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.942810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.739835 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.003 local terms energy: -159.946072 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -587.890551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.890551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.300405 (E_RNA) where: Base-Base interactions energy: -432.193 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.001 local terms energy: -156.106418 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -574.682207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.682207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.067629 (E_RNA) where: Base-Base interactions energy: -417.671 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.270 local terms energy: -157.126833 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -568.393216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.393216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.809357 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.002 local terms energy: -150.122515 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -568.720894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.720894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.424631 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.004 local terms energy: -145.682543 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -531.752910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.752910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.209923 (E_RNA) where: Base-Base interactions energy: -391.516 where: short stacking energy: -149.989 Base-Backbone interact. energy: -0.406 local terms energy: -140.287924 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -509.580464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.580464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.476294 (E_RNA) where: Base-Base interactions energy: -389.085 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.147 local terms energy: -121.245125 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -404.277523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.277523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.271452 (E_RNA) where: Base-Base interactions energy: -307.667 where: short stacking energy: -104.670 Base-Backbone interact. energy: 3.239 local terms energy: -103.844056 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -475.396856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.396856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.873473 (E_RNA) where: Base-Base interactions energy: -359.038 where: short stacking energy: -129.513 Base-Backbone interact. energy: -0.063 local terms energy: -121.773179 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -604.051731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.051731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.193945 (E_RNA) where: Base-Base interactions energy: -438.678 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.000 local terms energy: -166.010707 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -593.676660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.676660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.859385 (E_RNA) where: Base-Base interactions energy: -428.698 where: short stacking energy: -169.787 Base-Backbone interact. energy: -0.003 local terms energy: -165.266204 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -587.063261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.063261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.505301 (E_RNA) where: Base-Base interactions energy: -426.507 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.002 local terms energy: -160.996857 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -51.272 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: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -569.619255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.619255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.060422 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.012 local terms energy: -150.608521 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -48.449 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -568.076349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.076349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.630525 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.123 local terms energy: -150.197548 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -50.423 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: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -560.428518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.428518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.718328 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.029 local terms energy: -140.520634 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -543.047005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.047005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.449897 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.008 local terms energy: -134.405361 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -45.669 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: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -506.495871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.495871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.060565 (E_RNA) where: Base-Base interactions energy: -384.366 where: short stacking energy: -143.212 Base-Backbone interact. energy: 4.269 local terms energy: -126.963163 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -410.069579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.069579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.584086 (E_RNA) where: Base-Base interactions energy: -307.336 where: short stacking energy: -95.261 Base-Backbone interact. energy: 2.201 local terms energy: -109.448814 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -487.072858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.072858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.643936 (E_RNA) where: Base-Base interactions energy: -366.137 where: short stacking energy: -126.713 Base-Backbone interact. energy: -0.317 local terms energy: -121.189847 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -599.637930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.637930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.781035 (E_RNA) where: Base-Base interactions energy: -436.289 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.041 local terms energy: -163.450653 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -599.405895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.405895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.562054 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.290 local terms energy: -167.167630 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -591.531178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.531178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.711029 (E_RNA) where: Base-Base interactions energy: -435.205 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.019 local terms energy: -156.487259 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.021 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: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -577.084737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.084737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.518105 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.158 local terms energy: -149.446872 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -45.769 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: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -572.910439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.910439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.383886 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.003 local terms energy: -151.715368 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -556.297405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.297405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.941708 (E_RNA) where: Base-Base interactions energy: -420.297 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.005 local terms energy: -136.639547 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -45.317 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: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -508.016424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.016424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.137330 (E_RNA) where: Base-Base interactions energy: -370.006 where: short stacking energy: -143.161 Base-Backbone interact. energy: -1.221 local terms energy: -141.910751 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -39.721 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: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -527.205185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.205185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.410979 (E_RNA) where: Base-Base interactions energy: -388.211 where: short stacking energy: -143.241 Base-Backbone interact. energy: -0.075 local terms energy: -139.125445 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -49.493 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: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -491.599640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.599640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.317304 (E_RNA) where: Base-Base interactions energy: -359.470 where: short stacking energy: -129.209 Base-Backbone interact. energy: -0.923 local terms energy: -131.924926 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -37.776 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: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -397.065442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.065442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.007135 (E_RNA) where: Base-Base interactions energy: -295.184 where: short stacking energy: -108.661 Base-Backbone interact. energy: 2.816 local terms energy: -112.639284 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -600.493817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.493817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.032029 (E_RNA) where: Base-Base interactions energy: -434.739 where: short stacking energy: -169.363 Base-Backbone interact. energy: -0.000 local terms energy: -166.292214 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -590.439148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.439148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.472000 (E_RNA) where: Base-Base interactions energy: -434.657 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.003 local terms energy: -155.812052 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -585.076833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.076833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.448031 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.000 local terms energy: -156.235055 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -571.904721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.904721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.104008 (E_RNA) where: Base-Base interactions energy: -415.533 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.002 local terms energy: -156.568733 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.304 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: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -576.659627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.659627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.835205 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.035 local terms energy: -147.732705 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -520.280067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.280067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.643100 (E_RNA) where: Base-Base interactions energy: -393.579 where: short stacking energy: -146.924 Base-Backbone interact. energy: -1.301 local terms energy: -126.763071 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -36.132 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: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -554.133389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.133389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.394408 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.009 local terms energy: -136.373202 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -531.250739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.250739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.791526 (E_RNA) where: Base-Base interactions energy: -405.211 where: short stacking energy: -151.783 Base-Backbone interact. energy: -0.184 local terms energy: -126.396909 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -506.263396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.263396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.906025 (E_RNA) where: Base-Base interactions energy: -367.084 where: short stacking energy: -136.901 Base-Backbone interact. energy: 1.699 local terms energy: -143.521235 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -399.319429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.319429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.342481 (E_RNA) where: Base-Base interactions energy: -298.969 where: short stacking energy: -101.836 Base-Backbone interact. energy: 0.332 local terms energy: -104.705513 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -21.158 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: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -595.434362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.126171 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.533 local terms energy: -168.103304 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.677 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: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -598.612373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.612373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.699404 (E_RNA) where: Base-Base interactions energy: -438.398 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.000 local terms energy: -160.301121 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -567.040692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.040692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.403358 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.008 local terms energy: -139.100579 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -44.084 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: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -576.088056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.088056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.907674 (E_RNA) where: Base-Base interactions energy: -425.253 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.238 local terms energy: -152.149049 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -560.376643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.376643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.829084 (E_RNA) where: Base-Base interactions energy: -410.682 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.001 local terms energy: -150.146145 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -544.494956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.494956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.759274 (E_RNA) where: Base-Base interactions energy: -400.341 where: short stacking energy: -143.231 Base-Backbone interact. energy: 1.976 local terms energy: -146.394834 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -538.953379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.953379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.171759 (E_RNA) where: Base-Base interactions energy: -404.091 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.045 local terms energy: -135.036585 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -44.952 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: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -555.172773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.172773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.733192 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.003 local terms energy: -138.548735 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -47.617 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -435.318905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.318905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.854711 (E_RNA) where: Base-Base interactions energy: -326.134 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.316 local terms energy: -112.404224 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -469.391275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.391275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.482068 (E_RNA) where: Base-Base interactions energy: -359.686 where: short stacking energy: -123.947 Base-Backbone interact. energy: -1.359 local terms energy: -109.437026 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -592.575747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.575747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.896572 (E_RNA) where: Base-Base interactions energy: -431.687 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.198 local terms energy: -161.012386 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -52.127 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: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -600.905376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.905376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.216652 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.030 local terms energy: -163.317368 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -577.249759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.249759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.603481 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.001 local terms energy: -158.199348 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -48.655 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: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -576.206664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.206664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.451631 (E_RNA) where: Base-Base interactions energy: -418.229 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.157 local terms energy: -158.066392 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -565.809946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.809946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.925762 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.001 local terms energy: -147.196179 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -553.297428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.297428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.948535 (E_RNA) where: Base-Base interactions energy: -404.568 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.291 local terms energy: -149.088635 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -43.408 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: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -529.743655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.743655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.878063 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -146.402 Base-Backbone interact. energy: 0.347 local terms energy: -125.406834 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -544.175026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.175026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.607591 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.274 local terms energy: -138.106205 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -424.627246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.627246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.249801 (E_RNA) where: Base-Base interactions energy: -315.958 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.561 local terms energy: -112.730783 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 4.623 (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: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -478.479272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.479272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.228735 (E_RNA) where: Base-Base interactions energy: -363.139 where: short stacking energy: -129.003 Base-Backbone interact. energy: 0.072 local terms energy: -117.161228 where: bonds (distance) C4'-P energy: -7.422 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 1.749 (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: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -602.826485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.826485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.840133 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.000 local terms energy: -164.744613 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -50.883 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: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -588.976509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.976509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.086980 (E_RNA) where: Base-Base interactions energy: -428.424 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.002 local terms energy: -160.660751 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -579.246097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.246097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.953748 (E_RNA) where: Base-Base interactions energy: -433.253 where: short stacking energy: -172.174 Base-Backbone interact. energy: -0.005 local terms energy: -146.695856 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -49.816 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: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -559.288525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.288525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.650656 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.320 local terms energy: -144.176263 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -47.804 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: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -573.015041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.015041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.309070 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.255 local terms energy: -145.101659 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -565.861449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.861449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.265499 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.004 local terms energy: -150.284153 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -549.340627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.340627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.290633 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.015 local terms energy: -147.536730 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -500.544495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.544495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.156554 (E_RNA) where: Base-Base interactions energy: -384.704 where: short stacking energy: -136.103 Base-Backbone interact. energy: -1.040 local terms energy: -118.412791 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 3.612 (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: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -438.431821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.431821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.364142 (E_RNA) where: Base-Base interactions energy: -329.386 where: short stacking energy: -119.709 Base-Backbone interact. energy: -1.028 local terms energy: -113.950364 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -25.227 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: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -480.111801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.111801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.602961 (E_RNA) where: Base-Base interactions energy: -354.981 where: short stacking energy: -122.849 Base-Backbone interact. energy: 2.158 local terms energy: -127.780140 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -595.520374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.520374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.719997 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.005 local terms energy: -164.570820 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -582.334996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.334996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.761025 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.001 local terms energy: -152.765005 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -585.763767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.763767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.103973 (E_RNA) where: Base-Base interactions energy: -425.532 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.593 local terms energy: -159.979296 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -52.012 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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -582.664838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.664838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.234353 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.248 local terms energy: -156.350708 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.544 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -550.982679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.689508 (E_RNA) where: Base-Base interactions energy: -411.621 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.005 local terms energy: -140.064185 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -49.357 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -564.150042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.150042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.522127 (E_RNA) where: Base-Base interactions energy: -413.885 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.157 local terms energy: -150.480279 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -49.817 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: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -550.723582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.723582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.293113 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.001 local terms energy: -139.954822 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -507.327341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.327341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.264724 (E_RNA) where: Base-Base interactions energy: -372.368 where: short stacking energy: -136.314 Base-Backbone interact. energy: -1.880 local terms energy: -135.016782 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -424.626468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.626468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.805583 (E_RNA) where: Base-Base interactions energy: -309.280 where: short stacking energy: -111.371 Base-Backbone interact. energy: -0.503 local terms energy: -121.023248 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 6.179 (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: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -481.238738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.238738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.507099 (E_RNA) where: Base-Base interactions energy: -355.866 where: short stacking energy: -123.339 Base-Backbone interact. energy: -0.742 local terms energy: -124.899298 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -36.556 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: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -605.439306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.439306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.773013 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.001 local terms energy: -174.146138 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -588.205514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.205514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.265393 (E_RNA) where: Base-Base interactions energy: -438.725 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.001 local terms energy: -149.539609 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -48.833 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: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -584.162469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.162469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.535066 (E_RNA) where: Base-Base interactions energy: -434.208 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.001 local terms energy: -150.325480 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -50.368 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -579.460923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.460923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.712684 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.009 local terms energy: -154.938697 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -49.353 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: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -565.845080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.845080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.347385 (E_RNA) where: Base-Base interactions energy: -416.979 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.009 local terms energy: -149.358974 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.756 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: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -567.060496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.060496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.146931 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.197 local terms energy: -148.537348 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -520.366525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.366525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.326589 (E_RNA) where: Base-Base interactions energy: -374.735 where: short stacking energy: -139.776 Base-Backbone interact. energy: -1.894 local terms energy: -146.697912 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 2.960 (S_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: 230 Temperature: 1.250000 Total energy: -555.348773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.348773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.161476 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.000 local terms energy: -142.504726 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -480.692642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.692642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.752587 (E_RNA) where: Base-Base interactions energy: -352.246 where: short stacking energy: -125.018 Base-Backbone interact. energy: 1.033 local terms energy: -132.539629 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -409.477785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.477785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.379474 (E_RNA) where: Base-Base interactions energy: -306.347 where: short stacking energy: -105.811 Base-Backbone interact. energy: -0.349 local terms energy: -105.683077 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -600.431520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.431520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.707368 (E_RNA) where: Base-Base interactions energy: -436.367 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.169 local terms energy: -164.171221 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -48.983 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: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -596.138440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.138440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.407135 (E_RNA) where: Base-Base interactions energy: -430.532 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.000 local terms energy: -165.874837 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -596.638086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.638086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.983510 (E_RNA) where: Base-Base interactions energy: -432.282 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.005 local terms energy: -164.696702 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -51.602 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: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -574.330440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.330440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.873712 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.002 local terms energy: -154.511241 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -47.822 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: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -565.880354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.880354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.135593 (E_RNA) where: Base-Base interactions energy: -419.572 where: short stacking energy: -161.108 Base-Backbone interact. energy: 1.097 local terms energy: -147.660990 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -554.527821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.527821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.344972 (E_RNA) where: Base-Base interactions energy: -414.086 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.007 local terms energy: -141.252132 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -48.921 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: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -509.656194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.656194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.698157 (E_RNA) where: Base-Base interactions energy: -389.274 where: short stacking energy: -144.551 Base-Backbone interact. energy: -0.652 local terms energy: -120.772296 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 1.042 (S_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: 231 Temperature: 1.250000 Total energy: -532.573511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.573511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.000106 (E_RNA) where: Base-Base interactions energy: -388.803 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.299 local terms energy: -145.214244 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -494.549820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.549820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.212769 (E_RNA) where: Base-Base interactions energy: -365.872 where: short stacking energy: -134.117 Base-Backbone interact. energy: -0.215 local terms energy: -130.125596 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -442.639951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.639951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.539475 (E_RNA) where: Base-Base interactions energy: -326.120 where: short stacking energy: -123.084 Base-Backbone interact. energy: 0.963 local terms energy: -123.383068 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 5.900 (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: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -595.653477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.653477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.200472 (E_RNA) where: Base-Base interactions energy: -443.806 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.003 local terms energy: -152.391582 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -595.729776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.729776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.876839 (E_RNA) where: Base-Base interactions energy: -439.627 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.008 local terms energy: -156.241873 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -585.126389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.126389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.330504 (E_RNA) where: Base-Base interactions energy: -427.106 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.010 local terms energy: -158.213775 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -51.361 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: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -585.664367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.664367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.064805 (E_RNA) where: Base-Base interactions energy: -427.755 where: short stacking energy: -165.930 Base-Backbone interact. energy: 0.357 local terms energy: -158.666271 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -577.769892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.769892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.541965 (E_RNA) where: Base-Base interactions energy: -422.276 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.000 local terms energy: -156.265311 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -51.223 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: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -561.540668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.540668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.113537 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.008 local terms energy: -148.754240 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -50.271 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: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -545.674726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.674726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.844355 (E_RNA) where: Base-Base interactions energy: -407.140 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.043 local terms energy: -140.677148 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -508.817139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.817139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.295082 (E_RNA) where: Base-Base interactions energy: -381.748 where: short stacking energy: -137.943 Base-Backbone interact. energy: -0.449 local terms energy: -130.097606 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -487.595893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.595893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.449011 (E_RNA) where: Base-Base interactions energy: -363.899 where: short stacking energy: -132.948 Base-Backbone interact. energy: 1.180 local terms energy: -129.729638 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -379.610296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.610296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.471283 (E_RNA) where: Base-Base interactions energy: -287.412 where: short stacking energy: -105.705 Base-Backbone interact. energy: 4.042 local terms energy: -104.101204 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -27.806 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -601.252485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.252485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.606079 (E_RNA) where: Base-Base interactions energy: -444.377 where: short stacking energy: -176.152 Base-Backbone interact. energy: -0.042 local terms energy: -157.187448 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -48.145 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: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -593.891896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.891896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.021849 (E_RNA) where: Base-Base interactions energy: -430.076 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.000 local terms energy: -163.945853 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -585.654203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.654203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.441845 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.124 local terms energy: -151.013770 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -48.750 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: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -575.278159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.278159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.387761 (E_RNA) where: Base-Base interactions energy: -428.586 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.000 local terms energy: -146.801832 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -575.021394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.021394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.257628 (E_RNA) where: Base-Base interactions energy: -433.017 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.216 local terms energy: -142.023662 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -562.453683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.453683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.181109 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.010 local terms energy: -139.169403 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -579.003393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.003393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.553830 (E_RNA) where: Base-Base interactions energy: -426.828 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.006 local terms energy: -153.263321 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -499.279174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.279174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.572792 (E_RNA) where: Base-Base interactions energy: -357.430 where: short stacking energy: -128.072 Base-Backbone interact. energy: -1.186 local terms energy: -142.956688 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -38.527 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: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -502.865504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.865504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.929740 (E_RNA) where: Base-Base interactions energy: -373.068 where: short stacking energy: -137.556 Base-Backbone interact. energy: 0.154 local terms energy: -131.015996 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -388.148739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.148739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.518411 (E_RNA) where: Base-Base interactions energy: -296.235 where: short stacking energy: -106.961 Base-Backbone interact. energy: 0.839 local terms energy: -101.132298 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 7.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -601.430382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.542740 (E_RNA) where: Base-Base interactions energy: -435.572 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.000 local terms energy: -165.970850 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -50.112 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: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -593.909759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.909759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.034678 (E_RNA) where: Base-Base interactions energy: -430.697 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.002 local terms energy: -163.335727 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.840 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: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -587.199160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.199160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.330920 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.013 local terms energy: -154.792605 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -578.401436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.401436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.649376 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.006 local terms energy: -152.623291 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -566.130976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.130976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.443357 (E_RNA) where: Base-Base interactions energy: -415.611 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.001 local terms energy: -150.830971 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -49.418 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: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -577.304583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.304583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.863147 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.001 local terms energy: -155.775822 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -510.889837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.889837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.417366 (E_RNA) where: Base-Base interactions energy: -387.978 where: short stacking energy: -147.242 Base-Backbone interact. energy: 2.650 local terms energy: -126.088897 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -10.601 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -35.997 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: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -553.783554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.783554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.024114 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.001 local terms energy: -134.819360 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.838 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -487.463662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.463662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.824274 (E_RNA) where: Base-Base interactions energy: -353.003 where: short stacking energy: -124.734 Base-Backbone interact. energy: -1.009 local terms energy: -136.811508 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -397.301034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.301034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.042996 (E_RNA) where: Base-Base interactions energy: -289.598 where: short stacking energy: -105.704 Base-Backbone interact. energy: -0.890 local terms energy: -115.555132 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 8.742 (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: 235 Temperature: 0.900000 Total energy: -603.495276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.495276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.962309 (E_RNA) where: Base-Base interactions energy: -434.310 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.224 local terms energy: -169.428152 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -52.301 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: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -585.679215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.679215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.021198 (E_RNA) where: Base-Base interactions energy: -429.191 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.001 local terms energy: -156.829719 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -49.086 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: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -580.165753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.165753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.818280 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.002 local terms energy: -154.111177 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.602 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: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -577.929960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.929960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.188726 (E_RNA) where: Base-Base interactions energy: -430.397 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.078 local terms energy: -147.713980 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -48.833 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: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -575.982521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.982521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.154787 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.241 local terms energy: -164.193210 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -520.310453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.310453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.034830 (E_RNA) where: Base-Base interactions energy: -384.421 where: short stacking energy: -146.409 Base-Backbone interact. energy: 0.993 local terms energy: -140.606601 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -567.019251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.019251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.398998 (E_RNA) where: Base-Base interactions energy: -412.023 where: short stacking energy: -155.341 Base-Backbone interact. energy: -0.048 local terms energy: -155.328143 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -49.885 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: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -553.660007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.660007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.263850 (E_RNA) where: Base-Base interactions energy: -414.574 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.009 local terms energy: -139.681255 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -502.055841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.055841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.477550 (E_RNA) where: Base-Base interactions energy: -383.341 where: short stacking energy: -140.680 Base-Backbone interact. energy: -0.190 local terms energy: -121.946577 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -416.982202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.982202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.914908 (E_RNA) where: Base-Base interactions energy: -307.147 where: short stacking energy: -105.560 Base-Backbone interact. energy: 0.950 local terms energy: -115.718540 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -598.340368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.340368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.507981 (E_RNA) where: Base-Base interactions energy: -431.372 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.582 local terms energy: -166.554354 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -593.061652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.061652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.401271 (E_RNA) where: Base-Base interactions energy: -429.839 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.005 local terms energy: -163.556641 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -581.185059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.355703 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.123 local terms energy: -153.425881 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -560.371460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.371460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.802548 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.081 local terms energy: -154.944259 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -48.340 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: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -569.661570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.661570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.212832 (E_RNA) where: Base-Base interactions energy: -412.595 where: short stacking energy: -155.438 Base-Backbone interact. energy: 1.351 local terms energy: -158.968573 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.898 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: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -510.792985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.792985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.488592 (E_RNA) where: Base-Base interactions energy: -385.350 where: short stacking energy: -142.461 Base-Backbone interact. energy: -0.455 local terms energy: -125.683696 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -568.875894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.875894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.384990 (E_RNA) where: Base-Base interactions energy: -421.150 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.001 local terms energy: -148.234145 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -48.511 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: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -558.589831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.589831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.215703 (E_RNA) where: Base-Base interactions energy: -411.820 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.003 local terms energy: -149.222636 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -497.605224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.605224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.204894 (E_RNA) where: Base-Base interactions energy: -378.275 where: short stacking energy: -143.132 Base-Backbone interact. energy: 0.063 local terms energy: -123.993182 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -426.143871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.143871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.431280 (E_RNA) where: Base-Base interactions energy: -324.656 where: short stacking energy: -112.734 Base-Backbone interact. energy: -1.117 local terms energy: -107.658503 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 7.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -598.274472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.274472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.761274 (E_RNA) where: Base-Base interactions energy: -430.233 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.337 local terms energy: -168.190982 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -50.556 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: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -583.138345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.138345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.263900 (E_RNA) where: Base-Base interactions energy: -436.215 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.002 local terms energy: -147.046449 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -587.906118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.906118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.443171 (E_RNA) where: Base-Base interactions energy: -426.681 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.003 local terms energy: -161.759563 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -589.212748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.212748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.001897 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.007 local terms energy: -163.023695 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -50.667 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: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -575.118312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.118312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.453335 (E_RNA) where: Base-Base interactions energy: -413.452 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.054 local terms energy: -161.946664 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -560.119684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.119684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.057649 (E_RNA) where: Base-Base interactions energy: -412.121 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.001 local terms energy: -148.935855 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -505.842428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.842428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.649186 (E_RNA) where: Base-Base interactions energy: -374.290 where: short stacking energy: -136.237 Base-Backbone interact. energy: -1.912 local terms energy: -133.446719 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 3.807 (S_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: -549.790335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.790335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.275345 (E_RNA) where: Base-Base interactions energy: -408.491 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.002 local terms energy: -142.137771 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -489.617558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.617558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.265928 (E_RNA) where: Base-Base interactions energy: -367.306 where: short stacking energy: -134.558 Base-Backbone interact. energy: 0.106 local terms energy: -124.065377 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 1.648 (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: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -414.311501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.311501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.796272 (E_RNA) where: Base-Base interactions energy: -314.916 where: short stacking energy: -111.313 Base-Backbone interact. energy: 2.449 local terms energy: -108.329263 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -8.227 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -595.834491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.834491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.072374 (E_RNA) where: Base-Base interactions energy: -428.403 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.005 local terms energy: -168.977165 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -601.690816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.690816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.894411 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.002 local terms energy: -165.896217 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -588.089855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.089855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120123 (E_RNA) where: Base-Base interactions energy: -430.571 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.478 local terms energy: -157.070419 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -51.303 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: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -580.227532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.666653 (E_RNA) where: Base-Base interactions energy: -425.243 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.043 local terms energy: -155.380971 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -49.027 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: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -571.544959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.544959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.776042 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.014 local terms energy: -148.161047 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -558.411065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.411065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.781306 (E_RNA) where: Base-Base interactions energy: -406.328 where: short stacking energy: -154.758 Base-Backbone interact. energy: -0.001 local terms energy: -152.451928 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -566.807540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.807540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.296977 (E_RNA) where: Base-Base interactions energy: -413.898 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.001 local terms energy: -153.397790 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -507.047352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.047352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.958005 (E_RNA) where: Base-Base interactions energy: -369.853 where: short stacking energy: -132.409 Base-Backbone interact. energy: -1.388 local terms energy: -136.716936 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -491.957561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.957561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.904977 (E_RNA) where: Base-Base interactions energy: -350.992 where: short stacking energy: -130.385 Base-Backbone interact. energy: -2.083 local terms energy: -141.830079 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -412.266918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.266918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.151004 (E_RNA) where: Base-Base interactions energy: -313.031 where: short stacking energy: -110.683 Base-Backbone interact. energy: 1.049 local terms energy: -105.169991 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -30.363 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: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -602.356451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.356451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.011803 (E_RNA) where: Base-Base interactions energy: -435.700 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.000 local terms energy: -167.310834 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -51.979 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: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -589.443025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.443025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.106293 (E_RNA) where: Base-Base interactions energy: -423.124 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.050 local terms energy: -166.932649 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -50.229 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: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -593.178862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.178862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.506313 (E_RNA) where: Base-Base interactions energy: -430.351 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.004 local terms energy: -163.151757 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -52.250 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: 239 Temperature: 1.050000 Total energy: -575.935698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.935698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.096792 (E_RNA) where: Base-Base interactions energy: -427.908 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.001 local terms energy: -148.188054 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -578.474385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.474385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.534628 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.123 local terms energy: -145.701032 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -557.751898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.751898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.535119 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.001 local terms energy: -146.978067 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -561.280652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.280652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.738235 (E_RNA) where: Base-Base interactions energy: -417.358 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.018 local terms energy: -144.362913 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -513.782116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.782116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.394091 (E_RNA) where: Base-Base interactions energy: -385.070 where: short stacking energy: -143.846 Base-Backbone interact. energy: 0.197 local terms energy: -129.521677 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -37.647 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: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -489.724083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.724083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.978224 (E_RNA) where: Base-Base interactions energy: -372.825 where: short stacking energy: -136.014 Base-Backbone interact. energy: 1.554 local terms energy: -121.707140 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -41.505 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: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -406.981289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.981289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.489224 (E_RNA) where: Base-Base interactions energy: -301.469 where: short stacking energy: -103.379 Base-Backbone interact. energy: 1.138 local terms energy: -114.157954 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -601.593596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.593596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.978294 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.157 local terms energy: -168.899120 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -589.770445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.770445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167703 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.023 local terms energy: -157.441001 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -48.289 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: 240 Temperature: 1.000000 Total energy: -585.822606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.822606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.055644 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.249 local terms energy: -152.290619 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -577.900025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.900025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.421403 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.124 local terms energy: -157.673883 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -579.048753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.048753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.693794 (E_RNA) where: Base-Base interactions energy: -412.956 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.123 local terms energy: -166.615504 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -49.836 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: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -562.062259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.062259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.523568 (E_RNA) where: Base-Base interactions energy: -411.034 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.589 local terms energy: -150.900724 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -567.396776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.396776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.757747 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.536 local terms energy: -153.226377 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -503.493895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.493895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.744532 (E_RNA) where: Base-Base interactions energy: -389.025 where: short stacking energy: -131.787 Base-Backbone interact. energy: 3.040 local terms energy: -118.759260 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -40.713 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: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -493.857517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.857517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.548015 (E_RNA) where: Base-Base interactions energy: -366.024 where: short stacking energy: -133.637 Base-Backbone interact. energy: -1.127 local terms energy: -133.396898 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 6.690 (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: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -414.083633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.083633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.200533 (E_RNA) where: Base-Base interactions energy: -316.557 where: short stacking energy: -112.036 Base-Backbone interact. energy: 3.066 local terms energy: -111.710085 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 11.117 (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: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -604.248142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.248142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.280797 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.290 local terms energy: -170.552429 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -595.016418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.016418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.291148 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.077 local terms energy: -162.621538 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.783 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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -580.305960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.305960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.494927 (E_RNA) where: Base-Base interactions energy: -430.819 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.005 local terms energy: -149.671629 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -47.117 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: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -581.461677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.461677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.799882 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.001 local terms energy: -154.856338 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -49.805 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: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -571.688341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.688341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.985960 (E_RNA) where: Base-Base interactions energy: -419.352 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.002 local terms energy: -152.631974 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -50.326 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: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -561.310459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.310459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.748894 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.123 local terms energy: -153.902806 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -556.544352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.544352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.875437 (E_RNA) where: Base-Base interactions energy: -403.197 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.564 local terms energy: -153.114686 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -509.041513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.041513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.107860 (E_RNA) where: Base-Base interactions energy: -378.944 where: short stacking energy: -138.285 Base-Backbone interact. energy: 1.500 local terms energy: -133.663977 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -492.501440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.501440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.513791 (E_RNA) where: Base-Base interactions energy: -368.452 where: short stacking energy: -125.828 Base-Backbone interact. energy: -0.394 local terms energy: -125.667982 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -410.549559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.549559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.457918 (E_RNA) where: Base-Base interactions energy: -309.172 where: short stacking energy: -110.270 Base-Backbone interact. energy: 0.153 local terms energy: -104.439052 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -597.047126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.047126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.201698 (E_RNA) where: Base-Base interactions energy: -438.349 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.188 local terms energy: -158.664676 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -51.474 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: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -597.460893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.460893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.584362 (E_RNA) where: Base-Base interactions energy: -435.887 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.001 local terms energy: -162.070861 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -597.848490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.848490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.296472 (E_RNA) where: Base-Base interactions energy: -437.427 where: short stacking energy: -171.946 Base-Backbone interact. energy: -0.031 local terms energy: -160.837826 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -50.230 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: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -579.387700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.387700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.132351 (E_RNA) where: Base-Base interactions energy: -424.707 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.000 local terms energy: -156.633567 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -578.649351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.649351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.197175 (E_RNA) where: Base-Base interactions energy: -428.205 where: short stacking energy: -173.586 Base-Backbone interact. energy: -0.217 local terms energy: -150.775202 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -560.365798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.365798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.943741 (E_RNA) where: Base-Base interactions energy: -412.747 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.005 local terms energy: -148.191949 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -48.555 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: 242 Temperature: 1.200000 Total energy: -565.380765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.931050 (E_RNA) where: Base-Base interactions energy: -422.562 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.001 local terms energy: -143.367992 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -503.934655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.934655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.904205 (E_RNA) where: Base-Base interactions energy: -374.023 where: short stacking energy: -141.190 Base-Backbone interact. energy: -0.078 local terms energy: -130.803675 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -497.750786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.750786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.690714 (E_RNA) where: Base-Base interactions energy: -356.400 where: short stacking energy: -131.339 Base-Backbone interact. energy: -1.834 local terms energy: -142.456411 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 2.940 (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: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -404.317778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.317778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.164996 (E_RNA) where: Base-Base interactions energy: -306.902 where: short stacking energy: -114.675 Base-Backbone interact. energy: 0.606 local terms energy: -104.868231 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -591.275434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.275434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.505600 (E_RNA) where: Base-Base interactions energy: -437.907 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.022 local terms energy: -153.576708 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -50.696 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: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -590.325919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.325919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.576506 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.001 local terms energy: -161.440388 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -594.984486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.984486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.301192 (E_RNA) where: Base-Base interactions energy: -430.083 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.077 local terms energy: -165.141772 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -51.445 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: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -578.395888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.395888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.485260 (E_RNA) where: Base-Base interactions energy: -418.525 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.156 local terms energy: -159.803834 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -581.042364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.042364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.530479 (E_RNA) where: Base-Base interactions energy: -420.151 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.005 local terms energy: -162.029090 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -563.405390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.405390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.954716 (E_RNA) where: Base-Base interactions energy: -423.497 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.001 local terms energy: -140.456358 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -558.939279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.939279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.218693 (E_RNA) where: Base-Base interactions energy: -405.406 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.002 local terms energy: -153.810845 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -488.155774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.155774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.660904 (E_RNA) where: Base-Base interactions energy: -358.881 where: short stacking energy: -126.783 Base-Backbone interact. energy: 0.840 local terms energy: -131.619646 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -484.329080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.329080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.421267 (E_RNA) where: Base-Base interactions energy: -364.175 where: short stacking energy: -133.898 Base-Backbone interact. energy: 1.008 local terms energy: -124.343004 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 3.092 (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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -413.432085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.432085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.539055 (E_RNA) where: Base-Base interactions energy: -325.198 where: short stacking energy: -116.344 Base-Backbone interact. energy: 4.172 local terms energy: -97.512368 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -602.634407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.634407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.809390 (E_RNA) where: Base-Base interactions energy: -437.393 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.157 local terms energy: -165.259578 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -584.091785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.091785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.567466 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -164.595 Base-Backbone interact. energy: 0.046 local terms energy: -155.415218 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -50.872 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: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -583.130751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.130751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.439573 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.001 local terms energy: -153.669702 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -46.772 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -590.650337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.650337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.679439 (E_RNA) where: Base-Base interactions energy: -433.150 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.023 local terms energy: -157.506465 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.354 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: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -581.368247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.368247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.470870 (E_RNA) where: Base-Base interactions energy: -423.471 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.000 local terms energy: -157.999484 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -577.527587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.527587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.634020 (E_RNA) where: Base-Base interactions energy: -428.917 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.001 local terms energy: -148.960457 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -544.376654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.376654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.019549 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.001 local terms energy: -142.631625 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -482.481574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.481574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.458711 (E_RNA) where: Base-Base interactions energy: -360.929 where: short stacking energy: -130.855 Base-Backbone interact. energy: -0.331 local terms energy: -123.198395 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -481.444575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.444575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.005167 (E_RNA) where: Base-Base interactions energy: -362.633 where: short stacking energy: -127.997 Base-Backbone interact. energy: -0.088 local terms energy: -121.283796 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -39.927 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: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -395.904567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.904567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.666539 (E_RNA) where: Base-Base interactions energy: -280.520 where: short stacking energy: -100.956 Base-Backbone interact. energy: -0.527 local terms energy: -122.619408 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 7.762 (S_DIST_RNA) chem. 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: -606.431502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.431502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.576295 (E_RNA) where: Base-Base interactions energy: -440.571 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.450 local terms energy: -165.555252 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -582.606074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.606074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.799251 (E_RNA) where: Base-Base interactions energy: -432.907 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.002 local terms energy: -149.890309 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -578.783541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.783541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.418158 (E_RNA) where: Base-Base interactions energy: -416.758 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.156 local terms energy: -162.504177 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -50.512 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -577.933244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.933244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816229 (E_RNA) where: Base-Base interactions energy: -421.104 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.001 local terms energy: -157.711821 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -48.310 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: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -571.012011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.012011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.531930 (E_RNA) where: Base-Base interactions energy: -417.728 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.007 local terms energy: -153.796744 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -50.038 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: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -559.766575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.766575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.524715 (E_RNA) where: Base-Base interactions energy: -417.987 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.293 local terms energy: -142.244832 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -554.020603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.020603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.280828 (E_RNA) where: Base-Base interactions energy: -416.693 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.042 local terms energy: -137.545292 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -490.195182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.195182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.956938 (E_RNA) where: Base-Base interactions energy: -377.669 where: short stacking energy: -139.456 Base-Backbone interact. energy: -1.419 local terms energy: -111.869008 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -10.646 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -497.969098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.969098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.985618 (E_RNA) where: Base-Base interactions energy: -377.244 where: short stacking energy: -139.708 Base-Backbone interact. energy: -1.937 local terms energy: -119.804519 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -394.046262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.046262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.869889 (E_RNA) where: Base-Base interactions energy: -304.158 where: short stacking energy: -95.536 Base-Backbone interact. energy: -0.086 local terms energy: -96.625699 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -610.375921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.375921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.558130 (E_RNA) where: Base-Base interactions energy: -445.872 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.001 local terms energy: -164.685518 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -594.594250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.594250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.646769 (E_RNA) where: Base-Base interactions energy: -431.419 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.290 local terms energy: -162.937068 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -587.216733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.813199 (E_RNA) where: Base-Base interactions energy: -423.912 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.000 local terms energy: -163.900948 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.940 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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -583.380790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.380790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.775257 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.009 local terms energy: -155.869395 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -577.153344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.153344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.724276 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.001 local terms energy: -157.773968 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -568.781101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.781101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.726210 (E_RNA) where: Base-Base interactions energy: -420.273 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.045 local terms energy: -149.408273 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -49.476 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -561.618886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.618886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.591987 (E_RNA) where: Base-Base interactions energy: -419.477 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.005 local terms energy: -143.110702 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -48.489 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: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -487.277056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.277056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.130503 (E_RNA) where: Base-Base interactions energy: -368.729 where: short stacking energy: -136.528 Base-Backbone interact. energy: -1.049 local terms energy: -118.353082 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -36.727 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: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -501.258847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.258847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.774641 (E_RNA) where: Base-Base interactions energy: -370.287 where: short stacking energy: -132.147 Base-Backbone interact. energy: 0.087 local terms energy: -132.574416 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -34.953 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -404.739785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.739785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.856593 (E_RNA) where: Base-Base interactions energy: -298.470 where: short stacking energy: -110.259 Base-Backbone interact. energy: 1.636 local terms energy: -115.022718 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -606.422081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.422081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.827490 (E_RNA) where: Base-Base interactions energy: -437.573 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.004 local terms energy: -169.250646 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -52.520 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: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -601.105830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.105830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.440697 (E_RNA) where: Base-Base interactions energy: -433.207 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.003 local terms energy: -168.230410 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -592.791058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.791058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.093077 (E_RNA) where: Base-Base interactions energy: -435.437 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.636 local terms energy: -157.020855 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -50.050 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: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -586.864561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.864561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.194576 (E_RNA) where: Base-Base interactions energy: -434.799 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.001 local terms energy: -152.395467 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -572.884526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.884526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.195534 (E_RNA) where: Base-Base interactions energy: -423.794 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.044 local terms energy: -149.361077 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -576.395354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.395354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.719610 (E_RNA) where: Base-Base interactions energy: -432.181 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.044 local terms energy: -144.494990 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -48.895 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: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -551.164326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.164326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.659580 (E_RNA) where: Base-Base interactions energy: -408.167 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.001 local terms energy: -143.491667 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -49.664 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: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -516.983976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.983976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.516051 (E_RNA) where: Base-Base interactions energy: -389.422 where: short stacking energy: -141.828 Base-Backbone interact. energy: -0.898 local terms energy: -131.196284 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -488.211958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.211958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.818506 (E_RNA) where: Base-Base interactions energy: -360.845 where: short stacking energy: -134.714 Base-Backbone interact. energy: 0.476 local terms energy: -130.450033 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -395.751030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.751030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.815047 (E_RNA) where: Base-Base interactions energy: -291.361 where: short stacking energy: -112.971 Base-Backbone interact. energy: 1.248 local terms energy: -111.702039 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -26.184 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: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -602.842698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.842698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.150940 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -174.456 Base-Backbone interact. energy: -0.001 local terms energy: -166.857549 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -597.104713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.104713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.616656 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.122 local terms energy: -168.603897 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -577.720983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.720983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365023 (E_RNA) where: Base-Base interactions energy: -422.808 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.007 local terms energy: -155.549977 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -51.180 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: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -590.971098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.971098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.311785 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.000 local terms energy: -159.833948 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -571.596799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.596799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.726890 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.003 local terms energy: -153.544290 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -566.215423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.215423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.231713 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.234 local terms energy: -148.770313 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -45.113 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: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -550.283439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.283439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.049805 (E_RNA) where: Base-Base interactions energy: -406.357 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.001 local terms energy: -144.949813 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -514.842631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.842631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.658571 (E_RNA) where: Base-Base interactions energy: -390.155 where: short stacking energy: -136.513 Base-Backbone interact. energy: 1.497 local terms energy: -129.000753 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 2.816 (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: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -494.070290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.070290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.545024 (E_RNA) where: Base-Base interactions energy: -372.780 where: short stacking energy: -135.722 Base-Backbone interact. energy: -0.591 local terms energy: -122.174627 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -38.953 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: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -407.577136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.577136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.776976 (E_RNA) where: Base-Base interactions energy: -310.373 where: short stacking energy: -104.255 Base-Backbone interact. energy: 0.325 local terms energy: -103.728893 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -605.689442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.689442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.013779 (E_RNA) where: Base-Base interactions energy: -441.102 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.002 local terms energy: -164.909178 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -51.686 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: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -595.892856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.892856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.319409 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -174.034 Base-Backbone interact. energy: -0.290 local terms energy: -165.962809 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -49.310 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: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -590.571650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.571650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.835789 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.000 local terms energy: -160.929075 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -575.375826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.375826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.513813 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.001 local terms energy: -150.038827 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.197 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: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -580.547406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.547406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780482 (E_RNA) where: Base-Base interactions energy: -427.786 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.002 local terms energy: -152.992322 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -571.802489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.802489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.028449 (E_RNA) where: Base-Base interactions energy: -418.783 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.124 local terms energy: -153.121619 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.121 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: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -554.547931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.547931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636300 (E_RNA) where: Base-Base interactions energy: -417.970 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.412 local terms energy: -136.253754 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -50.100 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: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -513.956399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.956399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.614528 (E_RNA) where: Base-Base interactions energy: -376.381 where: short stacking energy: -135.772 Base-Backbone interact. energy: -0.325 local terms energy: -140.908391 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 3.658 (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: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -500.718411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.718411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.297960 (E_RNA) where: Base-Base interactions energy: -368.440 where: short stacking energy: -134.799 Base-Backbone interact. energy: 0.143 local terms energy: -136.000965 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -39.104 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: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -418.159624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.159624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.727745 (E_RNA) where: Base-Base interactions energy: -331.592 where: short stacking energy: -116.849 Base-Backbone interact. energy: 1.691 local terms energy: -100.826895 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 12.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -597.129501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.129501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.450096 (E_RNA) where: Base-Base interactions energy: -446.223 where: short stacking energy: -175.723 Base-Backbone interact. energy: -0.043 local terms energy: -151.183386 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -50.165 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: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -590.498122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.498122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.761693 (E_RNA) where: Base-Base interactions energy: -428.079 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.132 local terms energy: -162.550714 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -580.134534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.134534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.664419 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.001 local terms energy: -155.766733 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -47.224 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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -575.690369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.690369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.810443 (E_RNA) where: Base-Base interactions energy: -427.239 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.002 local terms energy: -148.568756 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -575.054691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.054691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.567328 (E_RNA) where: Base-Base interactions energy: -419.683 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.001 local terms energy: -155.883920 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.080 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: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -570.141822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.141822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.690733 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.125 local terms energy: -157.058374 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -555.811772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.811772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.240592 (E_RNA) where: Base-Base interactions energy: -411.981 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.186 local terms energy: -147.540905 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -508.918688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.918688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.559219 (E_RNA) where: Base-Base interactions energy: -372.166 where: short stacking energy: -133.827 Base-Backbone interact. energy: -0.685 local terms energy: -137.707965 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -489.545117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.545117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.364814 (E_RNA) where: Base-Base interactions energy: -372.119 where: short stacking energy: -139.811 Base-Backbone interact. energy: -0.823 local terms energy: -123.423047 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 6.820 (S_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: 250 Temperature: 1.350000 Total energy: -415.564121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.564121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.069355 (E_RNA) where: Base-Base interactions energy: -315.198 where: short stacking energy: -108.999 Base-Backbone interact. energy: -0.551 local terms energy: -106.319886 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -593.060246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.217137 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -173.794 Base-Backbone interact. energy: -0.001 local terms energy: -153.641979 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -590.729232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.729232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.736588 (E_RNA) where: Base-Base interactions energy: -427.320 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.003 local terms energy: -163.414304 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.956 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: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -579.705309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.705309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.021350 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.001 local terms energy: -154.551203 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.161 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: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -580.083409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.478128 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.001 local terms energy: -158.358970 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.151 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: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -571.166694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.166694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.537986 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.165 local terms energy: -158.570876 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.605 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: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -580.696223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.696223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.857714 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.001 local terms energy: -160.530107 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -544.322447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.322447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.754233 (E_RNA) where: Base-Base interactions energy: -404.034 where: short stacking energy: -151.489 Base-Backbone interact. energy: -0.014 local terms energy: -140.753251 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -489.413346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.413346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.068441 (E_RNA) where: Base-Base interactions energy: -373.315 where: short stacking energy: -132.882 Base-Backbone interact. energy: -0.445 local terms energy: -117.308900 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 1.655 (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: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -502.738924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.738924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.496110 (E_RNA) where: Base-Base interactions energy: -363.865 where: short stacking energy: -128.701 Base-Backbone interact. energy: -0.953 local terms energy: -138.677743 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -415.289656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.289656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.128315 (E_RNA) where: Base-Base interactions energy: -308.366 where: short stacking energy: -115.679 Base-Backbone interact. energy: 5.253 local terms energy: -123.015410 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 10.839 (S_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: 252 Temperature: 0.900000 Total energy: -597.108740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.108740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.303324 (E_RNA) where: Base-Base interactions energy: -437.944 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.001 local terms energy: -159.358657 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -592.938649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.938649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.110396 (E_RNA) where: Base-Base interactions energy: -427.241 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.000 local terms energy: -168.203426 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -590.227698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.227698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.570132 (E_RNA) where: Base-Base interactions energy: -429.186 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.008 local terms energy: -161.375313 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -576.071650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.071650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.539730 (E_RNA) where: Base-Base interactions energy: -430.305 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.001 local terms energy: -146.233298 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -576.455077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.455077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.754326 (E_RNA) where: Base-Base interactions energy: -420.236 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.002 local terms energy: -156.516223 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -48.728 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -571.433417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.433417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.878754 (E_RNA) where: Base-Base interactions energy: -414.608 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.044 local terms energy: -157.227234 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.986 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: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -558.145752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.145752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.872572 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.137 local terms energy: -153.320990 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -485.638581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.638581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.219521 (E_RNA) where: Base-Base interactions energy: -350.979 where: short stacking energy: -120.183 Base-Backbone interact. energy: -3.026 local terms energy: -134.214847 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -38.312 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: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -498.387761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.387761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.914519 (E_RNA) where: Base-Base interactions energy: -371.529 where: short stacking energy: -133.651 Base-Backbone interact. energy: 1.927 local terms energy: -132.312790 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -37.246 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: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -404.228508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.228508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.775579 (E_RNA) where: Base-Base interactions energy: -307.149 where: short stacking energy: -115.801 Base-Backbone interact. energy: 2.991 local terms energy: -109.617582 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 9.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -599.993147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.993147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.515959 (E_RNA) where: Base-Base interactions energy: -443.249 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.002 local terms energy: -157.265102 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -596.703269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.703269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.028369 (E_RNA) where: Base-Base interactions energy: -430.586 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.001 local terms energy: -166.441550 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.754 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -588.964599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.964599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.409282 (E_RNA) where: Base-Base interactions energy: -432.720 where: short stacking energy: -167.723 Base-Backbone interact. energy: -1.026 local terms energy: -155.663330 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -48.651 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: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -578.508230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.508230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.581621 (E_RNA) where: Base-Base interactions energy: -425.267 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.001 local terms energy: -153.313665 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -586.851796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.851796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.144160 (E_RNA) where: Base-Base interactions energy: -423.257 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.149 local terms energy: -163.738198 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -572.647741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.647741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.963114 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.001 local terms energy: -150.775329 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -547.042146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.042146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.897204 (E_RNA) where: Base-Base interactions energy: -398.532 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.652 local terms energy: -149.247524 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.855 (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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -516.600114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.600114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.601575 (E_RNA) where: Base-Base interactions energy: -371.712 where: short stacking energy: -142.408 Base-Backbone interact. energy: -0.907 local terms energy: -145.982884 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -500.555636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.555636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.368891 (E_RNA) where: Base-Base interactions energy: -365.261 where: short stacking energy: -124.293 Base-Backbone interact. energy: -0.298 local terms energy: -135.810368 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -381.842346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.842346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.724637 (E_RNA) where: Base-Base interactions energy: -289.601 where: short stacking energy: -107.829 Base-Backbone interact. energy: 5.311 local terms energy: -106.434691 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -603.306969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.306969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.575204 (E_RNA) where: Base-Base interactions energy: -437.944 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.002 local terms energy: -165.629612 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -580.643194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.643194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.822923 (E_RNA) where: Base-Base interactions energy: -430.764 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.003 local terms energy: -150.056101 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -587.295719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.295719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.798503 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.003 local terms energy: -155.499533 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -48.958 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: 254 Temperature: 1.050000 Total energy: -583.341119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.341119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.516515 (E_RNA) where: Base-Base interactions energy: -429.179 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.041 local terms energy: -154.295826 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -571.671549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.671549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.003295 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.001 local terms energy: -157.371022 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -563.615483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.615483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.199865 (E_RNA) where: Base-Base interactions energy: -415.305 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.069 local terms energy: -148.826128 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -536.714219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.714219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.020418 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.207 local terms energy: -132.368904 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -508.494432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.494432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.974027 (E_RNA) where: Base-Base interactions energy: -378.798 where: short stacking energy: -145.369 Base-Backbone interact. energy: 1.472 local terms energy: -134.647790 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -503.363697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.363697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.372796 (E_RNA) where: Base-Base interactions energy: -365.381 where: short stacking energy: -134.121 Base-Backbone interact. energy: 0.729 local terms energy: -139.720780 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -395.801488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.801488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.736379 (E_RNA) where: Base-Base interactions energy: -288.392 where: short stacking energy: -96.751 Base-Backbone interact. energy: 0.907 local terms energy: -112.251340 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -608.946263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.946263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.537677 (E_RNA) where: Base-Base interactions energy: -440.655 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.004 local terms energy: -168.879368 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -586.347981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.347981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.592533 (E_RNA) where: Base-Base interactions energy: -425.992 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.004 local terms energy: -160.596961 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -46.835 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -579.448873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.448873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.740598 (E_RNA) where: Base-Base interactions energy: -424.451 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.580 local terms energy: -154.709598 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.237 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: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -574.764982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.970836 (E_RNA) where: Base-Base interactions energy: -429.976 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.160 local terms energy: -144.834506 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -589.134807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.134807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.605941 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.157 local terms energy: -154.138952 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -562.010909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.010909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.299717 (E_RNA) where: Base-Base interactions energy: -414.835 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.010 local terms energy: -147.454176 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -553.939841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.939841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.658840 (E_RNA) where: Base-Base interactions energy: -403.192 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.003 local terms energy: -151.463775 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -496.891573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.891573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.523276 (E_RNA) where: Base-Base interactions energy: -370.169 where: short stacking energy: -136.157 Base-Backbone interact. energy: -1.063 local terms energy: -127.291056 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -482.576942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.576942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.767954 (E_RNA) where: Base-Base interactions energy: -362.301 where: short stacking energy: -129.483 Base-Backbone interact. energy: -0.278 local terms energy: -128.188961 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 8.191 (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: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -418.444460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.444460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.360566 (E_RNA) where: Base-Base interactions energy: -315.997 where: short stacking energy: -115.931 Base-Backbone interact. energy: -1.140 local terms energy: -105.224235 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -603.839948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.839948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.112229 (E_RNA) where: Base-Base interactions energy: -439.755 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.001 local terms energy: -164.476614 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -582.036281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.036281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.696429 (E_RNA) where: Base-Base interactions energy: -423.700 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.001 local terms energy: -158.995747 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.691 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: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -583.715217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.715217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.015118 (E_RNA) where: Base-Base interactions energy: -431.458 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.000 local terms energy: -152.557075 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -573.045045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.045045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.345839 (E_RNA) where: Base-Base interactions energy: -421.129 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.001 local terms energy: -152.215965 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.064 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: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -573.521166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.521166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.355654 (E_RNA) where: Base-Base interactions energy: -414.291 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.084 local terms energy: -159.981025 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -49.035 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: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -564.503527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.503527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.976740 (E_RNA) where: Base-Base interactions energy: -414.650 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.334 local terms energy: -149.992706 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -557.610649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.610649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.770503 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.002 local terms energy: -140.764208 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 1.160 (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: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -473.990757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.990757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.630536 (E_RNA) where: Base-Base interactions energy: -355.125 where: short stacking energy: -139.229 Base-Backbone interact. energy: -0.476 local terms energy: -122.029946 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -505.056023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.056023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.998220 (E_RNA) where: Base-Base interactions energy: -374.727 where: short stacking energy: -138.168 Base-Backbone interact. energy: -0.722 local terms energy: -133.549220 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 3.942 (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: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -382.662981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.662981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.310440 (E_RNA) where: Base-Base interactions energy: -285.084 where: short stacking energy: -97.096 Base-Backbone interact. energy: 2.593 local terms energy: -107.819129 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 7.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -598.972043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.972043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.240033 (E_RNA) where: Base-Base interactions energy: -435.794 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.123 local terms energy: -163.323526 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -49.365 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: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -597.243538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.243538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561472 (E_RNA) where: Base-Base interactions energy: -440.681 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.124 local terms energy: -156.756650 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -582.681748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.681748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.903076 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.002 local terms energy: -158.961761 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -583.213476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.663241 (E_RNA) where: Base-Base interactions energy: -430.984 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.004 local terms energy: -153.141158 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -573.218113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.218113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.707550 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.002 local terms energy: -157.772625 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -561.948032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.948032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.291219 (E_RNA) where: Base-Base interactions energy: -418.958 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.025 local terms energy: -143.308582 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -47.917 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: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -564.553851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.553851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.915790 (E_RNA) where: Base-Base interactions energy: -410.001 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.000 local terms energy: -154.914668 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -504.432261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.432261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.802396 (E_RNA) where: Base-Base interactions energy: -371.405 where: short stacking energy: -133.166 Base-Backbone interact. energy: -0.793 local terms energy: -137.604449 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -485.161544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.161544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.689300 (E_RNA) where: Base-Base interactions energy: -376.331 where: short stacking energy: -134.299 Base-Backbone interact. energy: -1.655 local terms energy: -109.703988 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -37.432 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: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -392.758042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.758042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.623318 (E_RNA) where: Base-Base interactions energy: -300.276 where: short stacking energy: -103.874 Base-Backbone interact. energy: 1.837 local terms energy: -102.184318 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -604.416854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.416854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.643902 (E_RNA) where: Base-Base interactions energy: -441.388 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.001 local terms energy: -163.254640 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -591.763978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.763978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.465400 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.158 local terms energy: -167.449026 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.177 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: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -583.959895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.959895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.306096 (E_RNA) where: Base-Base interactions energy: -424.487 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.050 local terms energy: -159.768528 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -579.528097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.528097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.117117 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.126 local terms energy: -152.265411 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.345 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: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -571.995858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.995858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.108998 (E_RNA) where: Base-Base interactions energy: -414.397 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.044 local terms energy: -157.668116 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -561.456199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.456199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.891902 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.000 local terms energy: -141.648973 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -567.404519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.404519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.923185 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.000 local terms energy: -155.861778 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -516.339691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.339691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.300318 (E_RNA) where: Base-Base interactions energy: -382.333 where: short stacking energy: -145.475 Base-Backbone interact. energy: -0.414 local terms energy: -134.553049 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -38.904 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: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -384.602057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.602057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.189966 (E_RNA) where: Base-Base interactions energy: -285.655 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.013 local terms energy: -107.521764 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -491.839012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.839012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.733386 (E_RNA) where: Base-Base interactions energy: -368.175 where: short stacking energy: -137.135 Base-Backbone interact. energy: 1.597 local terms energy: -129.155373 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -600.303648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.303648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.864093 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -173.590 Base-Backbone interact. energy: -0.005 local terms energy: -160.699606 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -598.995395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.995395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.083098 (E_RNA) where: Base-Base interactions energy: -438.578 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.000 local terms energy: -160.597408 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -577.033945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.033945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.253400 (E_RNA) where: Base-Base interactions energy: -431.258 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.003 local terms energy: -145.992414 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -579.861322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.861322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492653 (E_RNA) where: Base-Base interactions energy: -426.100 where: short stacking energy: -163.765 Base-Backbone interact. energy: 0.098 local terms energy: -154.489880 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.847 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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -573.731799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.731799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.710468 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.001 local terms energy: -146.936359 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -568.445505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.445505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843361 (E_RNA) where: Base-Base interactions energy: -422.432 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.002 local terms energy: -146.409667 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -561.861988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.861988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.440894 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.000 local terms energy: -151.264425 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -509.680194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.680194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.584303 (E_RNA) where: Base-Base interactions energy: -370.497 where: short stacking energy: -134.728 Base-Backbone interact. energy: 0.678 local terms energy: -142.765594 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 2.904 (S_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: 259 Temperature: 1.300000 Total energy: -392.421748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.421748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.295260 (E_RNA) where: Base-Base interactions energy: -290.766 where: short stacking energy: -93.756 Base-Backbone interact. energy: -0.734 local terms energy: -111.794308 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 10.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -490.292348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.292348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.629083 (E_RNA) where: Base-Base interactions energy: -370.328 where: short stacking energy: -138.554 Base-Backbone interact. energy: 0.251 local terms energy: -121.552791 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -607.449760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.449760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.542174 (E_RNA) where: Base-Base interactions energy: -439.563 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.048 local terms energy: -167.931162 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -587.622300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.622300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.368248 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.002 local terms energy: -158.032362 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -591.196468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.196468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.106136 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.037 local terms energy: -165.236938 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.705 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: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -579.189908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.189908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.485386 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.001 local terms energy: -152.077967 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -50.433 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -579.576018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.576018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.123751 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.241 local terms energy: -160.727226 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -570.677835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.677835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.929813 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.000 local terms energy: -145.294433 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -50.144 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: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -569.774316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.774316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.114359 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.005 local terms energy: -146.261257 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -50.374 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: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -506.704959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.704959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.660452 (E_RNA) where: Base-Base interactions energy: -371.312 where: short stacking energy: -141.580 Base-Backbone interact. energy: -0.106 local terms energy: -137.243043 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 1.955 (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: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -490.057994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.057994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.715870 (E_RNA) where: Base-Base interactions energy: -364.882 where: short stacking energy: -132.426 Base-Backbone interact. energy: -1.386 local terms energy: -126.447612 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 2.658 (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: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -384.010592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.010592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.682381 (E_RNA) where: Base-Base interactions energy: -293.720 where: short stacking energy: -99.267 Base-Backbone interact. energy: 1.583 local terms energy: -96.545292 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -605.752808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.752808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.047841 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.001 local terms energy: -168.847112 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.738 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: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -594.136656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.136656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.506740 (E_RNA) where: Base-Base interactions energy: -428.214 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.005 local terms energy: -166.288109 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -589.017597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.017597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.261997 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.412 local terms energy: -154.389374 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -582.946843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.946843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.168321 (E_RNA) where: Base-Base interactions energy: -419.327 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.576 local terms energy: -163.265373 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -586.991670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.179682 (E_RNA) where: Base-Base interactions energy: -430.662 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.576 local terms energy: -155.941435 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -49.125 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: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -565.357863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.357863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.779617 (E_RNA) where: Base-Base interactions energy: -414.204 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.001 local terms energy: -151.574689 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -559.405278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.405278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.632855 (E_RNA) where: Base-Base interactions energy: -407.300 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.043 local terms energy: -152.436046 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -488.223104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.223104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.457842 (E_RNA) where: Base-Base interactions energy: -371.798 where: short stacking energy: -134.937 Base-Backbone interact. energy: 2.350 local terms energy: -125.009707 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -493.165780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.165780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.428622 (E_RNA) where: Base-Base interactions energy: -373.536 where: short stacking energy: -145.281 Base-Backbone interact. energy: -0.271 local terms energy: -125.621348 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -386.240739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.240739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.470080 (E_RNA) where: Base-Base interactions energy: -305.143 where: short stacking energy: -91.183 Base-Backbone interact. energy: 2.027 local terms energy: -87.353463 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 4.229 (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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -604.524188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.524188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.643712 (E_RNA) where: Base-Base interactions energy: -440.853 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.000 local terms energy: -163.790093 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.533 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -590.273833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.273833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.492052 (E_RNA) where: Base-Base interactions energy: -430.685 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.650 local terms energy: -159.470561 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -585.469439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.469439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.918872 (E_RNA) where: Base-Base interactions energy: -421.066 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.000 local terms energy: -164.852402 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.366 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: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -570.165648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.165648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.418156 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.419 local terms energy: -150.307399 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -572.598612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.598612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.903407 (E_RNA) where: Base-Base interactions energy: -422.613 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.123 local terms energy: -150.168143 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -559.300516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.300516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.847061 (E_RNA) where: Base-Base interactions energy: -413.964 where: short stacking energy: -159.780 Base-Backbone interact. energy: 1.143 local terms energy: -147.026469 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -504.220818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.220818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.301536 (E_RNA) where: Base-Base interactions energy: -390.276 where: short stacking energy: -143.028 Base-Backbone interact. energy: 2.412 local terms energy: -121.437513 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -535.188080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.188080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.604696 (E_RNA) where: Base-Base interactions energy: -394.445 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.004 local terms energy: -141.155938 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -388.367104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.367104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.197056 (E_RNA) where: Base-Base interactions energy: -279.758 where: short stacking energy: -100.144 Base-Backbone interact. energy: -1.033 local terms energy: -117.405397 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -502.404292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.404292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.603396 (E_RNA) where: Base-Base interactions energy: -369.261 where: short stacking energy: -136.218 Base-Backbone interact. energy: -0.257 local terms energy: -135.111832 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -596.062676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.062676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.152349 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -172.281 Base-Backbone interact. energy: 0.425 local terms energy: -158.281159 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -585.875690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.875690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151570 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.001 local terms energy: -146.827717 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -595.882300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.882300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.260296 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -172.340 Base-Backbone interact. energy: -0.000 local terms energy: -155.619987 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -574.955185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.955185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.270791 (E_RNA) where: Base-Base interactions energy: -430.975 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.004 local terms energy: -144.291060 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -560.661421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.661421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.972651 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.000 local terms energy: -137.790884 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -566.364555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.364555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.508055 (E_RNA) where: Base-Base interactions energy: -412.977 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.003 local terms energy: -153.527724 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -489.826575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.826575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.008076 (E_RNA) where: Base-Base interactions energy: -358.013 where: short stacking energy: -120.909 Base-Backbone interact. energy: 0.905 local terms energy: -136.900350 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -534.544077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.544077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.086250 (E_RNA) where: Base-Base interactions energy: -404.556 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.005 local terms energy: -130.524529 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -403.378480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.378480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.314812 (E_RNA) where: Base-Base interactions energy: -307.801 where: short stacking energy: -113.449 Base-Backbone interact. energy: 0.577 local terms energy: -107.091498 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 10.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -485.706315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.706315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.650884 (E_RNA) where: Base-Base interactions energy: -363.367 where: short stacking energy: -135.747 Base-Backbone interact. energy: 0.199 local terms energy: -127.953794 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -597.183992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.183992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.461274 (E_RNA) where: Base-Base interactions energy: -433.004 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.006 local terms energy: -164.451321 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -603.967356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.967356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.420110 (E_RNA) where: Base-Base interactions energy: -438.769 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.158 local terms energy: -166.581275 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -584.655881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.655881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.957101 (E_RNA) where: Base-Base interactions energy: -422.474 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.003 local terms energy: -162.480116 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.840 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: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -590.159913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.159913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.616812 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.000 local terms energy: -164.723192 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -574.119715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.119715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.445181 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.005 local terms energy: -162.794593 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -556.487325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.487325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.783238 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.001 local terms energy: -147.318958 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -543.841894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.841894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.364195 (E_RNA) where: Base-Base interactions energy: -405.274 where: short stacking energy: -147.421 Base-Backbone interact. energy: -0.005 local terms energy: -139.084865 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -482.901264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.901264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.200724 (E_RNA) where: Base-Base interactions energy: -364.537 where: short stacking energy: -130.813 Base-Backbone interact. energy: -0.197 local terms energy: -121.467342 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -493.109966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.109966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.736318 (E_RNA) where: Base-Base interactions energy: -361.523 where: short stacking energy: -128.071 Base-Backbone interact. energy: -0.935 local terms energy: -132.278822 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -409.025398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.025398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.433325 (E_RNA) where: Base-Base interactions energy: -304.444 where: short stacking energy: -104.282 Base-Backbone interact. energy: 0.513 local terms energy: -107.502132 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -596.651228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.651228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.959747 (E_RNA) where: Base-Base interactions energy: -432.626 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.002 local terms energy: -164.331690 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.061 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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -595.289810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.289810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.640596 (E_RNA) where: Base-Base interactions energy: -431.412 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.346 local terms energy: -163.881892 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.144 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: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -586.771028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.771028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.314978 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.003 local terms energy: -161.003585 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.207 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: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -584.187329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.187329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.367453 (E_RNA) where: Base-Base interactions energy: -425.731 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.001 local terms energy: -158.878646 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -585.017065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.017065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.371254 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.041 local terms energy: -155.045632 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -49.593 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: 265 Temperature: 1.150000 Total energy: -561.767062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.767062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.189163 (E_RNA) where: Base-Base interactions energy: -418.616 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.003 local terms energy: -143.569274 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -549.742589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.742589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.021384 (E_RNA) where: Base-Base interactions energy: -409.031 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.026 local terms energy: -140.963648 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -513.153515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.153515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.685110 (E_RNA) where: Base-Base interactions energy: -393.969 where: short stacking energy: -145.263 Base-Backbone interact. energy: -1.010 local terms energy: -120.706377 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 2.532 (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: 265 Temperature: 1.300000 Total energy: -469.038683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.038683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.036420 (E_RNA) where: Base-Base interactions energy: -346.588 where: short stacking energy: -130.215 Base-Backbone interact. energy: 2.221 local terms energy: -127.669718 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 2.998 (S_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: 265 Temperature: 1.350000 Total energy: -422.790424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.790424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.919292 (E_RNA) where: Base-Base interactions energy: -311.866 where: short stacking energy: -108.133 Base-Backbone interact. energy: -0.895 local terms energy: -113.159247 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -595.757281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.757281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.188965 (E_RNA) where: Base-Base interactions energy: -427.681 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.042 local terms energy: -168.465712 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -594.625996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.625996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.718800 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.160 local terms energy: -163.995861 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -50.836 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: 266 Temperature: 1.000000 Total energy: -591.736678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.956989 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.321 local terms energy: -159.192428 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -573.406527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.406527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.636226 (E_RNA) where: Base-Base interactions energy: -418.629 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.042 local terms energy: -154.965068 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -577.632558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886384 (E_RNA) where: Base-Base interactions energy: -423.878 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.001 local terms energy: -154.007397 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -560.044353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.044353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.442477 (E_RNA) where: Base-Base interactions energy: -411.469 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.002 local terms energy: -148.971696 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -549.263849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.263849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.729175 (E_RNA) where: Base-Base interactions energy: -408.523 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.168 local terms energy: -141.038044 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -507.246198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.246198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.045327 (E_RNA) where: Base-Base interactions energy: -375.591 where: short stacking energy: -143.225 Base-Backbone interact. energy: 1.323 local terms energy: -134.777884 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -436.513526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.513526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.292897 (E_RNA) where: Base-Base interactions energy: -330.082 where: short stacking energy: -116.830 Base-Backbone interact. energy: 5.387 local terms energy: -113.598405 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -476.209676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.209676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.939526 (E_RNA) where: Base-Base interactions energy: -360.600 where: short stacking energy: -137.140 Base-Backbone interact. energy: 1.429 local terms energy: -120.768754 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -594.238497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.238497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.393115 (E_RNA) where: Base-Base interactions energy: -440.447 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.003 local terms energy: -153.942803 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -594.338940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.338940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.469946 (E_RNA) where: Base-Base interactions energy: -435.025 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.001 local terms energy: -159.444094 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.015 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: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -591.545855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.545855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.584913 (E_RNA) where: Base-Base interactions energy: -430.806 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.001 local terms energy: -160.777892 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -50.545 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: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -586.208899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.208899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.619711 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.144 local terms energy: -155.703956 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -561.804394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.804394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.453698 (E_RNA) where: Base-Base interactions energy: -406.646 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.000 local terms energy: -155.807407 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -560.682009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.682009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.055242 (E_RNA) where: Base-Base interactions energy: -408.661 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.174 local terms energy: -152.429039 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -556.731668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.731668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.125886 (E_RNA) where: Base-Base interactions energy: -407.364 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.004 local terms energy: -149.758046 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -515.406865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.406865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.718086 (E_RNA) where: Base-Base interactions energy: -375.628 where: short stacking energy: -143.097 Base-Backbone interact. energy: -2.295 local terms energy: -141.795746 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -444.318680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.318680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.606230 (E_RNA) where: Base-Base interactions energy: -339.446 where: short stacking energy: -115.834 Base-Backbone interact. energy: 5.124 local terms energy: -113.284067 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -457.331096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.331096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.465529 (E_RNA) where: Base-Base interactions energy: -351.051 where: short stacking energy: -130.176 Base-Backbone interact. energy: 1.043 local terms energy: -110.457017 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -34.796 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: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -602.327604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.327604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.408242 (E_RNA) where: Base-Base interactions energy: -437.538 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.001 local terms energy: -164.869446 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -595.695966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.695966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898530 (E_RNA) where: Base-Base interactions energy: -438.108 where: short stacking energy: -174.751 Base-Backbone interact. energy: -0.011 local terms energy: -157.779160 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -590.682893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.682893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.879251 (E_RNA) where: Base-Base interactions energy: -421.442 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.001 local terms energy: -169.436769 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -583.838600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.838600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.490982 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.239 local terms energy: -159.543335 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -48.965 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: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -571.046727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.046727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.881898 (E_RNA) where: Base-Base interactions energy: -424.869 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.001 local terms energy: -147.012237 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -48.917 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: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -567.601430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.601430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.014660 (E_RNA) where: Base-Base interactions energy: -412.866 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.002 local terms energy: -155.147204 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -556.075408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.075408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.239488 (E_RNA) where: Base-Base interactions energy: -415.024 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.006 local terms energy: -141.209700 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -507.004614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.004614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.624515 (E_RNA) where: Base-Base interactions energy: -375.267 where: short stacking energy: -136.840 Base-Backbone interact. energy: 0.077 local terms energy: -132.520620 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -478.701234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.701234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.535621 (E_RNA) where: Base-Base interactions energy: -347.379 where: short stacking energy: -120.703 Base-Backbone interact. energy: 1.510 local terms energy: -136.666390 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -424.691282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.691282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.353997 (E_RNA) where: Base-Base interactions energy: -333.634 where: short stacking energy: -112.978 Base-Backbone interact. energy: -0.425 local terms energy: -93.294814 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -11.749 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -599.336348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.336348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.721884 (E_RNA) where: Base-Base interactions energy: -434.388 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.001 local terms energy: -165.332674 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -48.247 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: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -603.816930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.816930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.057764 (E_RNA) where: Base-Base interactions energy: -446.863 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.001 local terms energy: -157.990509 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -594.888478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.888478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.057109 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.000 local terms energy: -168.311742 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -575.065666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.065666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.461651 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.365 local terms energy: -147.696098 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -581.602398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.602398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.907373 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.000 local terms energy: -153.284946 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -569.501306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.501306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.859735 (E_RNA) where: Base-Base interactions energy: -422.963 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.004 local terms energy: -146.892875 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -554.044965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.044965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.543378 (E_RNA) where: Base-Base interactions energy: -411.900 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.001 local terms energy: -142.641821 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -495.300650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.300650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.793383 (E_RNA) where: Base-Base interactions energy: -371.958 where: short stacking energy: -138.680 Base-Backbone interact. energy: 4.930 local terms energy: -129.765156 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -33.322 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: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -504.322036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.322036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.443146 (E_RNA) where: Base-Base interactions energy: -374.427 where: short stacking energy: -129.224 Base-Backbone interact. energy: -0.757 local terms energy: -130.259475 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -426.970485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.970485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.072555 (E_RNA) where: Base-Base interactions energy: -329.231 where: short stacking energy: -118.884 Base-Backbone interact. energy: -0.703 local terms energy: -101.139227 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -599.557089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.557089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.666859 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.001 local terms energy: -167.200461 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.745 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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -591.711647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.711647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.315374 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.001 local terms energy: -161.924393 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -584.760477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.760477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.111978 (E_RNA) where: Base-Base interactions energy: -423.250 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.004 local terms energy: -161.858036 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -581.709623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.709623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.325086 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.001 local terms energy: -157.846785 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -571.842439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.842439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.291734 (E_RNA) where: Base-Base interactions energy: -420.700 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.007 local terms energy: -151.584889 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -562.936780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.936780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.283250 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -158.511 Base-Backbone interact. energy: 1.770 local terms energy: -146.141995 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -570.321071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.321071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498255 (E_RNA) where: Base-Base interactions energy: -417.874 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.001 local terms energy: -152.623145 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -492.511357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.511357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.044316 (E_RNA) where: Base-Base interactions energy: -365.694 where: short stacking energy: -135.022 Base-Backbone interact. energy: -0.873 local terms energy: -129.478116 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 3.533 (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: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -497.318769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.318769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.500224 (E_RNA) where: Base-Base interactions energy: -384.425 where: short stacking energy: -148.143 Base-Backbone interact. energy: -0.507 local terms energy: -116.568372 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -432.908555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.908555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.766062 (E_RNA) where: Base-Base interactions energy: -320.618 where: short stacking energy: -108.127 Base-Backbone interact. energy: 9.364 local terms energy: -124.249939 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -600.373563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.373563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.572109 (E_RNA) where: Base-Base interactions energy: -433.063 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.001 local terms energy: -167.508010 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -588.887012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.887012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.028963 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.001 local terms energy: -149.403585 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -589.973700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.973700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.072992 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.003 local terms energy: -165.038801 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -583.836301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.836301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.224709 (E_RNA) where: Base-Base interactions energy: -419.517 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.002 local terms energy: -164.705605 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -49.020 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: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -574.110799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.856677 (E_RNA) where: Base-Base interactions energy: -418.156 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.003 local terms energy: -156.697698 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -48.351 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: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -576.854081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.854081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.168345 (E_RNA) where: Base-Base interactions energy: -423.195 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.002 local terms energy: -153.971538 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -560.399825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.399825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.908582 (E_RNA) where: Base-Base interactions energy: -411.217 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.158 local terms energy: -149.583494 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -486.434669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.434669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.952166 (E_RNA) where: Base-Base interactions energy: -373.887 where: short stacking energy: -134.697 Base-Backbone interact. energy: 1.529 local terms energy: -121.594674 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -476.592104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.592104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.679305 (E_RNA) where: Base-Base interactions energy: -340.925 where: short stacking energy: -121.028 Base-Backbone interact. energy: -1.415 local terms energy: -136.338834 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -39.097 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: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -426.732570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.732570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.942709 (E_RNA) where: Base-Base interactions energy: -321.962 where: short stacking energy: -106.916 Base-Backbone interact. energy: 0.801 local terms energy: -109.303135 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -595.420422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.420422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.939739 (E_RNA) where: Base-Base interactions energy: -429.190 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.816 local terms energy: -165.933703 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -591.289507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.289507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437944 (E_RNA) where: Base-Base interactions energy: -436.883 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.160 local terms energy: -155.018568 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -588.088533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.088533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.331578 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.570 local terms energy: -166.597237 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -576.333233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.333233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.653968 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.004 local terms energy: -151.605334 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -568.887352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.887352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.545942 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.012 local terms energy: -143.212034 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -48.058 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: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -577.927912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.927912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.500841 (E_RNA) where: Base-Base interactions energy: -423.532 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.024 local terms energy: -154.945138 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -50.906 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: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -566.367743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.367743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747164 (E_RNA) where: Base-Base interactions energy: -412.047 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.003 local terms energy: -154.698003 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -489.603030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.603030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.949724 (E_RNA) where: Base-Base interactions energy: -361.157 where: short stacking energy: -129.778 Base-Backbone interact. energy: 2.986 local terms energy: -135.778621 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -431.889275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.889275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.634905 (E_RNA) where: Base-Base interactions energy: -339.258 where: short stacking energy: -116.213 Base-Backbone interact. energy: -0.323 local terms energy: -94.054598 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -463.410748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.410748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.308321 (E_RNA) where: Base-Base interactions energy: -360.251 where: short stacking energy: -126.420 Base-Backbone interact. energy: 0.910 local terms energy: -104.967366 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -594.868074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.868074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.109550 (E_RNA) where: Base-Base interactions energy: -442.244 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.000 local terms energy: -152.865309 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -592.580392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.580392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.801665 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.009 local terms energy: -156.027939 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -587.939876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.939876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.067553 (E_RNA) where: Base-Base interactions energy: -428.535 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.000 local terms energy: -159.532445 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -47.006 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: 273 Temperature: 1.050000 Total energy: -577.179358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.179358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.764806 (E_RNA) where: Base-Base interactions energy: -426.559 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.001 local terms energy: -151.204486 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -46.317 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: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -573.573688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.573688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.777167 (E_RNA) where: Base-Base interactions energy: -427.572 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.010 local terms energy: -146.822649 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.203 (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: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -563.060833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.060833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.333678 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.162 local terms energy: -143.835234 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -572.590751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.590751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.794507 (E_RNA) where: Base-Base interactions energy: -414.621 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.477 local terms energy: -158.696639 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.735 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: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -448.458712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.458712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.656972 (E_RNA) where: Base-Base interactions energy: -340.520 where: short stacking energy: -116.404 Base-Backbone interact. energy: 0.697 local terms energy: -114.834557 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -506.479351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.479351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.177613 (E_RNA) where: Base-Base interactions energy: -372.122 where: short stacking energy: -132.142 Base-Backbone interact. energy: 0.928 local terms energy: -135.983527 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -477.293679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.293679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.660724 (E_RNA) where: Base-Base interactions energy: -363.190 where: short stacking energy: -131.656 Base-Backbone interact. energy: -1.298 local terms energy: -115.173122 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -596.500679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.500679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.900080 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.047 local terms energy: -160.694060 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -48.732 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: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -590.344060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.344060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.580927 (E_RNA) where: Base-Base interactions energy: -433.699 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.156 local terms energy: -156.726021 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -51.474 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: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -585.398601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.398601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.882631 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.004 local terms energy: -150.539362 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -585.738131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.738131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.986660 (E_RNA) where: Base-Base interactions energy: -425.397 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.302 local terms energy: -160.288165 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -558.775743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.775743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.296846 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.037 local terms energy: -149.471861 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -558.822339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.822339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.333136 (E_RNA) where: Base-Base interactions energy: -408.116 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.003 local terms energy: -155.701182 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -570.135125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.135125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.457408 (E_RNA) where: Base-Base interactions energy: -416.027 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.158 local terms energy: -154.272645 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -429.118792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.118792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.911616 (E_RNA) where: Base-Base interactions energy: -320.828 where: short stacking energy: -111.205 Base-Backbone interact. energy: -0.452 local terms energy: -111.631515 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 3.793 (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: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -480.588389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.588389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.873795 (E_RNA) where: Base-Base interactions energy: -353.654 where: short stacking energy: -128.126 Base-Backbone interact. energy: -2.164 local terms energy: -129.055174 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 4.285 (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: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -497.636745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.636745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.458660 (E_RNA) where: Base-Base interactions energy: -366.072 where: short stacking energy: -136.015 Base-Backbone interact. energy: 1.760 local terms energy: -134.147170 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -36.086 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: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -599.167560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.167560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.539050 (E_RNA) where: Base-Base interactions energy: -433.673 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.003 local terms energy: -165.863107 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -602.620159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.620159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.966273 (E_RNA) where: Base-Base interactions energy: -441.072 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.002 local terms energy: -161.892572 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -590.917246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.917246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.393434 (E_RNA) where: Base-Base interactions energy: -429.437 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.006 local terms energy: -161.950243 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -580.460017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.460017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.649300 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.042 local terms energy: -154.770744 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -556.174077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.174077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.370912 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.063 local terms energy: -141.139376 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -560.046148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.046148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.670047 (E_RNA) where: Base-Base interactions energy: -415.015 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.004 local terms energy: -145.650385 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -543.116578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.116578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.735193 (E_RNA) where: Base-Base interactions energy: -403.762 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.285 local terms energy: -139.760912 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.619 (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: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -492.628729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.628729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.538671 (E_RNA) where: Base-Base interactions energy: -356.966 where: short stacking energy: -129.276 Base-Backbone interact. energy: 1.500 local terms energy: -140.072448 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -418.219769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.219769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.786452 (E_RNA) where: Base-Base interactions energy: -315.574 where: short stacking energy: -109.325 Base-Backbone interact. energy: 1.802 local terms energy: -109.014208 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -484.383574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.383574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.913588 (E_RNA) where: Base-Base interactions energy: -358.968 where: short stacking energy: -135.164 Base-Backbone interact. energy: -0.989 local terms energy: -124.956571 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -603.123239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.123239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.395645 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.211 local terms energy: -165.143317 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -585.707695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.988146 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.131 local terms energy: -156.819716 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.735 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -582.866474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.866474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.125983 (E_RNA) where: Base-Base interactions energy: -419.888 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.004 local terms energy: -163.234490 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -581.721509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.721509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.925560 (E_RNA) where: Base-Base interactions energy: -418.117 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.002 local terms energy: -163.807013 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.142 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: 276 Temperature: 1.100000 Total energy: -570.367526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.859356 (E_RNA) where: Base-Base interactions energy: -418.452 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.004 local terms energy: -152.403122 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -555.966056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.966056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.167392 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.723 local terms energy: -139.859878 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -514.191731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.191731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.386519 (E_RNA) where: Base-Base interactions energy: -388.161 where: short stacking energy: -136.829 Base-Backbone interact. energy: 4.305 local terms energy: -130.530621 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -535.929142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.929142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.142819 (E_RNA) where: Base-Base interactions energy: -397.530 where: short stacking energy: -153.093 Base-Backbone interact. energy: -0.315 local terms energy: -138.585232 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -511.716277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.716277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.865415 (E_RNA) where: Base-Base interactions energy: -369.626 where: short stacking energy: -134.315 Base-Backbone interact. energy: 0.126 local terms energy: -146.365963 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 4.149 (S_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: 276 Temperature: 1.350000 Total energy: -414.670587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.670587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.153028 (E_RNA) where: Base-Base interactions energy: -323.620 where: short stacking energy: -124.073 Base-Backbone interact. energy: 1.140 local terms energy: -99.673205 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -608.272855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.272855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.881816 (E_RNA) where: Base-Base interactions energy: -436.842 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.001 local terms energy: -172.038868 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -51.012 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: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -590.440753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.606917 (E_RNA) where: Base-Base interactions energy: -428.307 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.000 local terms energy: -163.708611 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -586.847004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.847004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.111219 (E_RNA) where: Base-Base interactions energy: -430.559 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.002 local terms energy: -156.549604 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -47.769 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: 277 Temperature: 1.050000 Total energy: -579.283194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.283194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.663378 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.007 local terms energy: -149.733331 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -49.734 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: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -571.408151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.408151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.927463 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.002 local terms energy: -148.396500 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -577.298191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.298191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.439605 (E_RNA) where: Base-Base interactions energy: -424.243 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.002 local terms energy: -154.195146 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -510.651347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.651347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.698955 (E_RNA) where: Base-Base interactions energy: -376.272 where: short stacking energy: -136.288 Base-Backbone interact. energy: -0.286 local terms energy: -136.140824 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -541.363006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.363006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.564938 (E_RNA) where: Base-Base interactions energy: -396.446 where: short stacking energy: -147.485 Base-Backbone interact. energy: -0.060 local terms energy: -145.058458 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -45.539 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -493.694419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.694419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.023062 (E_RNA) where: Base-Base interactions energy: -357.970 where: short stacking energy: -130.713 Base-Backbone interact. energy: 0.146 local terms energy: -137.199131 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -38.425 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: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -399.082598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.082598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.336079 (E_RNA) where: Base-Base interactions energy: -302.164 where: short stacking energy: -100.754 Base-Backbone interact. energy: 1.109 local terms energy: -103.280236 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 5.253 (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: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -592.636927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.636927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.928753 (E_RNA) where: Base-Base interactions energy: -431.298 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.085 local terms energy: -161.546052 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -592.728287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.728287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.952348 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.447 local terms energy: -153.329052 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -591.529950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.529950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925706 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.004 local terms energy: -160.327666 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -589.382917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.382917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.491539 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.001 local terms energy: -156.992721 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.235 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: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -574.438171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.438171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.692874 (E_RNA) where: Base-Base interactions energy: -424.704 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.010 local terms energy: -149.978343 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -560.910365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.910365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.100104 (E_RNA) where: Base-Base interactions energy: -417.156 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.001 local terms energy: -143.942716 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -563.606871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.606871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.001317 (E_RNA) where: Base-Base interactions energy: -414.529 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.005 local terms energy: -149.468116 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -503.689445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.689445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.865317 (E_RNA) where: Base-Base interactions energy: -385.655 where: short stacking energy: -137.942 Base-Backbone interact. energy: 4.423 local terms energy: -122.632917 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -37.069 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -496.262213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.262213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.371306 (E_RNA) where: Base-Base interactions energy: -368.767 where: short stacking energy: -139.329 Base-Backbone interact. energy: -0.446 local terms energy: -131.158682 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -398.609166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.609166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.596814 (E_RNA) where: Base-Base interactions energy: -300.690 where: short stacking energy: -106.946 Base-Backbone interact. energy: -0.501 local terms energy: -102.506063 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -21.732 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -598.863628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.863628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.534388 (E_RNA) where: Base-Base interactions energy: -432.746 where: short stacking energy: -173.442 Base-Backbone interact. energy: -0.041 local terms energy: -166.747344 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -602.684076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.684076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203854 (E_RNA) where: Base-Base interactions energy: -443.332 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.045 local terms energy: -159.827071 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -50.556 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: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -605.018734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.018734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.109172 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.001 local terms energy: -163.911576 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -585.630975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.630975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.962571 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.002 local terms energy: -160.974163 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -588.185924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.185924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.438344 (E_RNA) where: Base-Base interactions energy: -427.634 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.126 local terms energy: -160.678663 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -557.827843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.827843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.146664 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.002 local terms energy: -135.023374 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -562.302574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.302574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.299653 (E_RNA) where: Base-Base interactions energy: -414.191 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.001 local terms energy: -149.108210 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -50.524 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: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -519.359431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.359431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.323082 (E_RNA) where: Base-Base interactions energy: -379.894 where: short stacking energy: -138.969 Base-Backbone interact. energy: 0.086 local terms energy: -141.515468 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -38.631 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: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -493.360560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.360560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.361527 (E_RNA) where: Base-Base interactions energy: -369.550 where: short stacking energy: -130.318 Base-Backbone interact. energy: -0.315 local terms energy: -124.496536 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -35.783 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: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -390.369129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.369129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.086604 (E_RNA) where: Base-Base interactions energy: -294.434 where: short stacking energy: -111.039 Base-Backbone interact. energy: 4.862 local terms energy: -115.102904 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 12.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -596.453782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.453782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.727310 (E_RNA) where: Base-Base interactions energy: -435.952 where: short stacking energy: -169.668 Base-Backbone interact. energy: 0.107 local terms energy: -160.882060 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.717 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: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -592.584589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.584589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961399 (E_RNA) where: Base-Base interactions energy: -434.388 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.001 local terms energy: -158.572286 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -598.655154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.655154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.785761 (E_RNA) where: Base-Base interactions energy: -436.805 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.239 local terms energy: -161.741981 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.997 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: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -585.673419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.673419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.326454 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.534 local terms energy: -158.281549 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -574.233777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.233777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.898509 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.000 local terms energy: -149.272149 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -48.885 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -565.989943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.989943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.254109 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.002 local terms energy: -149.534797 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.551 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: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -560.809628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.809628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.387534 (E_RNA) where: Base-Base interactions energy: -413.209 where: short stacking energy: -159.378 Base-Backbone interact. energy: 0.275 local terms energy: -148.453455 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -508.479974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.479974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.092688 (E_RNA) where: Base-Base interactions energy: -363.728 where: short stacking energy: -137.058 Base-Backbone interact. energy: -0.010 local terms energy: -145.354466 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -488.957407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.957407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.336151 (E_RNA) where: Base-Base interactions energy: -349.168 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.232 local terms energy: -140.936458 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -37.904 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: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -397.686403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.686403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.375732 (E_RNA) where: Base-Base interactions energy: -303.535 where: short stacking energy: -106.276 Base-Backbone interact. energy: -0.606 local terms energy: -104.854874 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 10.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -603.758590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.758590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.262247 (E_RNA) where: Base-Base interactions energy: -434.759 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.001 local terms energy: -169.502086 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -600.191588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.191588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.430886 (E_RNA) where: Base-Base interactions energy: -432.837 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.003 local terms energy: -167.590909 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -596.307027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.307027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.513985 (E_RNA) where: Base-Base interactions energy: -435.587 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.125 local terms energy: -160.801924 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -48.602 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: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -588.522669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.111658 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.303 local terms energy: -161.528671 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.878 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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -568.852620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.852620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.551853 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.244 local terms energy: -150.976447 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -46.700 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: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -573.038062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.038062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490221 (E_RNA) where: Base-Base interactions energy: -417.986 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.575 local terms energy: -154.929334 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -565.813858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.813858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.501292 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.052 local terms energy: -146.631071 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -496.842641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.842641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.507310 (E_RNA) where: Base-Base interactions energy: -382.607 where: short stacking energy: -138.009 Base-Backbone interact. energy: 2.520 local terms energy: -119.420378 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -36.816 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: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -492.962153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.962153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.691413 (E_RNA) where: Base-Base interactions energy: -359.864 where: short stacking energy: -139.052 Base-Backbone interact. energy: -0.402 local terms energy: -139.426006 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -394.997330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.997330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.330070 (E_RNA) where: Base-Base interactions energy: -303.074 where: short stacking energy: -100.027 Base-Backbone interact. energy: 3.189 local terms energy: -102.444920 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -25.525 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: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -600.576727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.576727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.738252 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.001 local terms energy: -165.706201 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -594.263381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.263381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.544842 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.002 local terms energy: -166.420216 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -50.279 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: 282 Temperature: 1.000000 Total energy: -588.732318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.732318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.843433 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.042 local terms energy: -156.396250 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -50.112 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: 282 Temperature: 1.050000 Total energy: -584.410477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.410477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.649651 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.002 local terms energy: -166.381066 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -558.982300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.982300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.377882 (E_RNA) where: Base-Base interactions energy: -414.499 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.003 local terms energy: -144.876603 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -48.848 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: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -568.161264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.161264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.378189 (E_RNA) where: Base-Base interactions energy: -418.292 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.008 local terms energy: -150.077488 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -552.833341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.833341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.339356 (E_RNA) where: Base-Base interactions energy: -413.873 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.042 local terms energy: -139.424710 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -530.689023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.689023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.880182 (E_RNA) where: Base-Base interactions energy: -399.148 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.847 local terms energy: -131.885769 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -418.834876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.834876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.246449 (E_RNA) where: Base-Base interactions energy: -317.565 where: short stacking energy: -111.109 Base-Backbone interact. energy: -0.250 local terms energy: -107.431129 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -485.933219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.933219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.149593 (E_RNA) where: Base-Base interactions energy: -367.835 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.182 local terms energy: -119.132303 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -603.017923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.017923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.526483 (E_RNA) where: Base-Base interactions energy: -439.558 where: short stacking energy: -173.456 Base-Backbone interact. energy: -0.006 local terms energy: -163.961993 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -51.553 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: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -600.995235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.995235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.040326 (E_RNA) where: Base-Base interactions energy: -438.151 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.001 local terms energy: -162.888153 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -595.971956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.971956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.229138 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.003 local terms energy: -168.196722 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -578.287789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.287789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.410538 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.001 local terms energy: -154.641065 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -574.984549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.984549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.236589 (E_RNA) where: Base-Base interactions energy: -421.520 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.007 local terms energy: -155.643972 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -553.592963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.592963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.810550 (E_RNA) where: Base-Base interactions energy: -402.021 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.163 local terms energy: -152.626645 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -560.856855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.856855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.974625 (E_RNA) where: Base-Base interactions energy: -413.368 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.005 local terms energy: -148.601644 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -50.049 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: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -508.418190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.418190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.497847 (E_RNA) where: Base-Base interactions energy: -369.616 where: short stacking energy: -134.657 Base-Backbone interact. energy: 0.883 local terms energy: -140.764381 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -41.336 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: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -393.585629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.585629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.890243 (E_RNA) where: Base-Base interactions energy: -291.043 where: short stacking energy: -108.257 Base-Backbone interact. energy: -0.934 local terms energy: -106.774205 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -487.437807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.437807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.460441 (E_RNA) where: Base-Base interactions energy: -351.744 where: short stacking energy: -131.189 Base-Backbone interact. energy: 0.528 local terms energy: -140.243633 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -37.899 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: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -601.390920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.390920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.033094 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.001 local terms energy: -170.466131 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -52.722 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: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -595.237358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.237358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.398840 (E_RNA) where: Base-Base interactions energy: -438.311 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.001 local terms energy: -157.087202 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -577.542284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.542284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.711025 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -153.356 Base-Backbone interact. energy: -0.214 local terms energy: -160.512866 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -584.635254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.635254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.817489 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.003 local terms energy: -164.974278 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -577.515612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.515612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.562467 (E_RNA) where: Base-Base interactions energy: -423.099 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.002 local terms energy: -154.461392 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -48.212 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: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -564.518077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.518077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.689806 (E_RNA) where: Base-Base interactions energy: -415.218 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.001 local terms energy: -149.471121 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -559.076571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.076571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.549193 (E_RNA) where: Base-Base interactions energy: -420.902 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.158 local terms energy: -138.489373 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -491.662499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.662499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.514936 (E_RNA) where: Base-Base interactions energy: -363.991 where: short stacking energy: -136.135 Base-Backbone interact. energy: -0.637 local terms energy: -129.887298 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -494.947202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.947202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.836777 (E_RNA) where: Base-Base interactions energy: -381.676 where: short stacking energy: -143.203 Base-Backbone interact. energy: 5.015 local terms energy: -119.176212 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -35.766 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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -394.981183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.981183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.018066 (E_RNA) where: Base-Base interactions energy: -282.795 where: short stacking energy: -105.082 Base-Backbone interact. energy: -0.653 local terms energy: -123.072891 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 11.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -603.786892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.786892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.961058 (E_RNA) where: Base-Base interactions energy: -437.610 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.002 local terms energy: -166.349277 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -51.102 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: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -594.985025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.985025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.072641 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.004 local terms energy: -165.244560 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -581.628925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.628925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.808159 (E_RNA) where: Base-Base interactions energy: -427.941 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.002 local terms energy: -153.864679 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -581.745146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.745146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.136063 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.042 local terms energy: -164.893140 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -577.573177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.573177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.049998 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.002 local terms energy: -158.131092 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -574.874977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.874977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.883503 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.004 local terms energy: -147.627890 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -557.595804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.595804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.399066 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -153.729 Base-Backbone interact. energy: -0.828 local terms energy: -150.856550 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -504.248187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.248187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.701752 (E_RNA) where: Base-Base interactions energy: -373.393 where: short stacking energy: -140.837 Base-Backbone interact. energy: 0.670 local terms energy: -133.978894 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -496.503227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.503227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.459181 (E_RNA) where: Base-Base interactions energy: -372.437 where: short stacking energy: -136.596 Base-Backbone interact. energy: 1.064 local terms energy: -126.086874 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -38.760 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: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -372.630266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.630266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.161912 (E_RNA) where: Base-Base interactions energy: -271.082 where: short stacking energy: -98.718 Base-Backbone interact. energy: 3.021 local terms energy: -112.100511 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -606.409534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.409534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.653996 (E_RNA) where: Base-Base interactions energy: -446.452 where: short stacking energy: -178.471 Base-Backbone interact. energy: -0.002 local terms energy: -160.199449 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -595.736706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.822765 (E_RNA) where: Base-Base interactions energy: -431.542 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.001 local terms energy: -164.752503 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -592.293586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.293586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.457114 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.238 local terms energy: -160.052973 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -49.627 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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -578.834776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.834776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.052385 (E_RNA) where: Base-Base interactions energy: -431.443 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.003 local terms energy: -147.606758 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -582.320370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.320370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.896908 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.000 local terms energy: -154.735244 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.620 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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -567.952708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.952708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.251581 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.631 local terms energy: -146.994370 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.769 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: 286 Temperature: 1.200000 Total energy: -576.604354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.604354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.057862 (E_RNA) where: Base-Base interactions energy: -416.394 where: short stacking energy: -155.135 Base-Backbone interact. energy: -0.322 local terms energy: -160.341643 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -496.928662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.928662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.573933 (E_RNA) where: Base-Base interactions energy: -373.641 where: short stacking energy: -138.993 Base-Backbone interact. energy: -1.282 local terms energy: -125.651379 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -502.712039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.712039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.759638 (E_RNA) where: Base-Base interactions energy: -373.538 where: short stacking energy: -131.426 Base-Backbone interact. energy: 2.748 local terms energy: -132.969776 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 1.048 (S_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: 286 Temperature: 1.350000 Total energy: -377.611026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.611026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.729593 (E_RNA) where: Base-Base interactions energy: -278.627 where: short stacking energy: -98.832 Base-Backbone interact. energy: 2.062 local terms energy: -107.755517 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -603.137787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.137787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.335192 (E_RNA) where: Base-Base interactions energy: -445.335 where: short stacking energy: -179.508 Base-Backbone interact. energy: -0.002 local terms energy: -157.998674 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -51.882 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: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -593.627481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.627481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.812654 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.001 local terms energy: -159.940962 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -50.246 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: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -589.063783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.063783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.648434 (E_RNA) where: Base-Base interactions energy: -424.629 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.001 local terms energy: -165.018636 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -590.949474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.949474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.396481 (E_RNA) where: Base-Base interactions energy: -434.959 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.001 local terms energy: -156.436553 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -573.771821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.771821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356088 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.157 local terms energy: -153.535900 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -559.531022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.531022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.785973 (E_RNA) where: Base-Base interactions energy: -415.173 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.016 local terms energy: -144.596958 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -574.437267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.437267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.334217 (E_RNA) where: Base-Base interactions energy: -407.219 where: short stacking energy: -156.110 Base-Backbone interact. energy: -0.168 local terms energy: -167.946641 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -492.868819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.868819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.047733 (E_RNA) where: Base-Base interactions energy: -371.157 where: short stacking energy: -141.503 Base-Backbone interact. energy: 3.123 local terms energy: -131.013577 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -476.791692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.791692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.816493 (E_RNA) where: Base-Base interactions energy: -357.858 where: short stacking energy: -134.800 Base-Backbone interact. energy: -0.109 local terms energy: -120.849852 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -355.108622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.108622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.483939 (E_RNA) where: Base-Base interactions energy: -270.953 where: short stacking energy: -84.185 Base-Backbone interact. energy: 0.062 local terms energy: -97.812777 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 12.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -604.792973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.792973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.361073 (E_RNA) where: Base-Base interactions energy: -438.561 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.001 local terms energy: -166.799334 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -52.432 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: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -592.927235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.927235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.133893 (E_RNA) where: Base-Base interactions energy: -430.398 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.001 local terms energy: -162.734135 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -50.185 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: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -596.301139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.301139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.981959 (E_RNA) where: Base-Base interactions energy: -430.646 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.000 local terms energy: -166.335041 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -50.217 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: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -588.721566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.721566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.970716 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.711 local terms energy: -154.177365 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -571.777193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.777193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.662416 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.001 local terms energy: -150.071229 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.171 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: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -559.498500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.498500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.158732 (E_RNA) where: Base-Base interactions energy: -404.560 where: short stacking energy: -153.299 Base-Backbone interact. energy: -0.001 local terms energy: -155.596909 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -49.655 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: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -560.138181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.138181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.351530 (E_RNA) where: Base-Base interactions energy: -413.842 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.001 local terms energy: -146.508266 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -506.438591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.438591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.901579 (E_RNA) where: Base-Base interactions energy: -361.539 where: short stacking energy: -134.867 Base-Backbone interact. energy: -0.560 local terms energy: -145.802855 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -37.640 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: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -487.952766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.952766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.204927 (E_RNA) where: Base-Base interactions energy: -355.919 where: short stacking energy: -128.207 Base-Backbone interact. energy: -1.074 local terms energy: -134.211484 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -366.810840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.810840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.477636 (E_RNA) where: Base-Base interactions energy: -272.928 where: short stacking energy: -90.500 Base-Backbone interact. energy: 5.099 local terms energy: -109.333620 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 9.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -598.165321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.165321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.665906 (E_RNA) where: Base-Base interactions energy: -424.376 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.003 local terms energy: -174.287644 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -592.470568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.470568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.629843 (E_RNA) where: Base-Base interactions energy: -423.075 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.123 local terms energy: -169.542621 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -586.147689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.147689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.882991 (E_RNA) where: Base-Base interactions energy: -427.077 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.001 local terms energy: -159.804960 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -50.160 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: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -577.322406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.322406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.554418 (E_RNA) where: Base-Base interactions energy: -429.837 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.001 local terms energy: -148.164261 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -577.420211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.420211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.709142 (E_RNA) where: Base-Base interactions energy: -423.299 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.003 local terms energy: -154.406861 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -567.408934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.408934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.066616 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.032 local terms energy: -151.955043 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -569.575527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.575527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.163864 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.000 local terms energy: -151.940571 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -500.737406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.737406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.184959 (E_RNA) where: Base-Base interactions energy: -372.891 where: short stacking energy: -138.245 Base-Backbone interact. energy: -1.383 local terms energy: -127.911305 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -489.123461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.123461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.152691 (E_RNA) where: Base-Base interactions energy: -378.992 where: short stacking energy: -142.491 Base-Backbone interact. energy: 3.955 local terms energy: -120.553329 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -375.518160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.518160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.954077 (E_RNA) where: Base-Base interactions energy: -296.663 where: short stacking energy: -106.174 Base-Backbone interact. energy: 2.533 local terms energy: -97.528168 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -20.501 Dist. restrs. and SS energy: 12.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -607.707074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.707074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.889831 (E_RNA) where: Base-Base interactions energy: -438.789 where: short stacking energy: -176.153 Base-Backbone interact. energy: -0.169 local terms energy: -168.932057 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -50.439 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -601.354443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.354443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.630686 (E_RNA) where: Base-Base interactions energy: -435.489 where: short stacking energy: -173.010 Base-Backbone interact. energy: -0.126 local terms energy: -166.015418 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -581.088293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.088293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.376674 (E_RNA) where: Base-Base interactions energy: -423.149 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.042 local terms energy: -158.185266 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -582.387500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.387500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.528887 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.016 local terms energy: -153.594303 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -568.809310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.809310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.035714 (E_RNA) where: Base-Base interactions energy: -419.831 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.044 local terms energy: -149.160891 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -561.429372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.429372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656801 (E_RNA) where: Base-Base interactions energy: -411.512 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.367 local terms energy: -152.222605 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -560.106119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.106119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.930421 (E_RNA) where: Base-Base interactions energy: -417.682 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.001 local terms energy: -143.247365 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -48.410 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: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -483.065837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.065837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.450309 (E_RNA) where: Base-Base interactions energy: -365.938 where: short stacking energy: -126.566 Base-Backbone interact. energy: 0.640 local terms energy: -120.152139 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -495.292203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.292203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.403750 (E_RNA) where: Base-Base interactions energy: -373.201 where: short stacking energy: -132.584 Base-Backbone interact. energy: -1.721 local terms energy: -127.859562 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -363.156960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.156960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.278674 (E_RNA) where: Base-Base interactions energy: -266.731 where: short stacking energy: -100.592 Base-Backbone interact. energy: -0.319 local terms energy: -106.363502 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -601.768495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.768495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.185565 (E_RNA) where: Base-Base interactions energy: -439.933 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.001 local terms energy: -162.251048 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -51.664 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -594.414699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.414699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.586010 (E_RNA) where: Base-Base interactions energy: -432.986 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.001 local terms energy: -161.598947 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -586.266099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.266099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.450969 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.000 local terms energy: -164.161179 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -589.240790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.240790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.639223 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.011 local terms energy: -162.386286 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -580.211314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.211314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.432051 (E_RNA) where: Base-Base interactions energy: -426.667 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.156 local terms energy: -153.609156 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -565.924591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.924591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.599119 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.015 local terms energy: -155.915827 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -556.943947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.943947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.327398 (E_RNA) where: Base-Base interactions energy: -408.262 where: short stacking energy: -151.571 Base-Backbone interact. energy: -0.022 local terms energy: -149.043275 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -498.282761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.282761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.186265 (E_RNA) where: Base-Base interactions energy: -373.170 where: short stacking energy: -137.727 Base-Backbone interact. energy: 0.966 local terms energy: -126.982102 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -481.465693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.465693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.683120 (E_RNA) where: Base-Base interactions energy: -357.652 where: short stacking energy: -120.557 Base-Backbone interact. energy: -0.618 local terms energy: -127.413802 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -375.497929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.497929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.301175 (E_RNA) where: Base-Base interactions energy: -287.887 where: short stacking energy: -108.821 Base-Backbone interact. energy: 11.814 local terms energy: -110.147646 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 8.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -597.810337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.810337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.383812 (E_RNA) where: Base-Base interactions energy: -437.558 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.001 local terms energy: -160.825575 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -49.096 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: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -594.697736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.697736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.939683 (E_RNA) where: Base-Base interactions energy: -427.323 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.001 local terms energy: -167.615667 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -582.514056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.514056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.823405 (E_RNA) where: Base-Base interactions energy: -426.685 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.159 local terms energy: -155.979059 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -51.721 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: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -583.722473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.722473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610965 (E_RNA) where: Base-Base interactions energy: -428.997 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.042 local terms energy: -155.572530 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -51.449 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: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -576.911447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.289475 (E_RNA) where: Base-Base interactions energy: -421.760 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.060 local terms energy: -155.469380 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.957 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: 292 Temperature: 1.150000 Total energy: -547.994080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.994080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.804652 (E_RNA) where: Base-Base interactions energy: -401.050 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.004 local terms energy: -147.750159 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -50.096 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: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -505.899019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.899019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.973520 (E_RNA) where: Base-Base interactions energy: -372.662 where: short stacking energy: -137.001 Base-Backbone interact. energy: 1.845 local terms energy: -136.157299 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -543.406754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.406754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.949907 (E_RNA) where: Base-Base interactions energy: -407.875 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.003 local terms energy: -136.072221 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -481.035758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.035758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.825416 (E_RNA) where: Base-Base interactions energy: -338.774 where: short stacking energy: -116.836 Base-Backbone interact. energy: -0.206 local terms energy: -145.845358 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 3.790 (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: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -380.275659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.275659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.852163 (E_RNA) where: Base-Base interactions energy: -295.453 where: short stacking energy: -97.729 Base-Backbone interact. energy: 2.302 local terms energy: -96.701436 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 9.577 (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: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -593.638042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.638042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.883083 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.000 local terms energy: -163.058492 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -594.803581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.803581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.975859 (E_RNA) where: Base-Base interactions energy: -432.221 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.005 local terms energy: -162.749261 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.696 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: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -585.441314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.441314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.766583 (E_RNA) where: Base-Base interactions energy: -423.965 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.003 local terms energy: -161.798596 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -581.223130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.223130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.665467 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.006 local terms energy: -151.085094 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -578.792882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.792882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.376092 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.001 local terms energy: -156.706873 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -565.218388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.218388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.407645 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.290 local terms energy: -153.835261 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -528.169290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.169290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.929469 (E_RNA) where: Base-Base interactions energy: -403.987 where: short stacking energy: -150.017 Base-Backbone interact. energy: 2.347 local terms energy: -127.752866 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -558.456824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.456824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.552160 (E_RNA) where: Base-Base interactions energy: -413.689 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.025 local terms energy: -145.396955 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -491.537454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.537454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.011430 (E_RNA) where: Base-Base interactions energy: -367.889 where: short stacking energy: -126.667 Base-Backbone interact. energy: -0.091 local terms energy: -127.031465 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 3.474 (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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -381.996346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.996346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.919313 (E_RNA) where: Base-Base interactions energy: -294.097 where: short stacking energy: -108.038 Base-Backbone interact. energy: 3.943 local terms energy: -97.765011 where: bonds (distance) C4'-P energy: -10.188 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 5.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -595.208700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.208700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.621487 (E_RNA) where: Base-Base interactions energy: -432.004 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.006 local terms energy: -163.611774 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -51.441 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: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -591.864848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.864848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.410481 (E_RNA) where: Base-Base interactions energy: -434.873 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.000 local terms energy: -158.870363 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -582.687146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.687146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.793235 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.577 local terms energy: -154.142431 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -585.249174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.249174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578852 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.001 local terms energy: -165.120787 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -572.201685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.201685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.251241 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.252 local terms energy: -149.983132 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -573.332711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.332711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.674508 (E_RNA) where: Base-Base interactions energy: -420.610 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.001 local terms energy: -153.063271 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -50.748 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: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -553.747137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.747137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.561841 (E_RNA) where: Base-Base interactions energy: -409.041 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.004 local terms energy: -145.517083 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -48.073 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: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -506.950152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.950152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.790761 (E_RNA) where: Base-Base interactions energy: -379.864 where: short stacking energy: -138.929 Base-Backbone interact. energy: 0.919 local terms energy: -134.168733 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -473.663855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.663855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.776274 (E_RNA) where: Base-Base interactions energy: -340.155 where: short stacking energy: -123.072 Base-Backbone interact. energy: -0.741 local terms energy: -135.880586 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 3.112 (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: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -393.466464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.466464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.806194 (E_RNA) where: Base-Base interactions energy: -308.016 where: short stacking energy: -104.750 Base-Backbone interact. energy: 0.303 local terms energy: -93.093948 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -590.129288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.129288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531166 (E_RNA) where: Base-Base interactions energy: -431.087 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.000 local terms energy: -159.443643 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.016 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: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -591.288214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.288214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.762383 (E_RNA) where: Base-Base interactions energy: -434.981 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.045 local terms energy: -156.735863 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.033 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: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -577.142287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.142287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.320130 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.002 local terms energy: -157.882420 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -588.010699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.010699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.112858 (E_RNA) where: Base-Base interactions energy: -429.195 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.027 local terms energy: -159.118834 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -573.073763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.073763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.696782 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.004 local terms energy: -147.198437 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -560.729077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.729077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.628386 (E_RNA) where: Base-Base interactions energy: -418.030 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.001 local terms energy: -143.719394 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -554.868384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.868384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.188417 (E_RNA) where: Base-Base interactions energy: -408.452 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.391 local terms energy: -147.345416 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -51.022 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -499.850914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.850914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.288979 (E_RNA) where: Base-Base interactions energy: -377.148 where: short stacking energy: -133.129 Base-Backbone interact. energy: 1.082 local terms energy: -129.346668 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -478.655779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.655779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.240773 (E_RNA) where: Base-Base interactions energy: -364.510 where: short stacking energy: -124.878 Base-Backbone interact. energy: 0.239 local terms energy: -114.969684 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -38.144 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: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -387.176048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.176048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.277954 (E_RNA) where: Base-Base interactions energy: -284.388 where: short stacking energy: -100.062 Base-Backbone interact. energy: 1.673 local terms energy: -109.562931 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -594.615107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.615107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.010658 (E_RNA) where: Base-Base interactions energy: -434.110 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.023 local terms energy: -160.878032 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.529 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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -585.954075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.954075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259211 (E_RNA) where: Base-Base interactions energy: -426.614 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.002 local terms energy: -159.642866 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -582.984881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.984881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.423830 (E_RNA) where: Base-Base interactions energy: -425.640 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.004 local terms energy: -157.779659 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -585.514651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.514651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.113760 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.579 local terms energy: -154.834545 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.984 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: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -570.852798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.852798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.257022 (E_RNA) where: Base-Base interactions energy: -412.331 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.002 local terms energy: -158.923796 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -566.797138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.797138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974282 (E_RNA) where: Base-Base interactions energy: -415.353 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.009 local terms energy: -151.612131 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -511.060053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.060053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.093054 (E_RNA) where: Base-Base interactions energy: -377.500 where: short stacking energy: -137.151 Base-Backbone interact. energy: -0.469 local terms energy: -134.123936 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 1.033 (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: 296 Temperature: 1.250000 Total energy: -555.849459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.849459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.099173 (E_RNA) where: Base-Base interactions energy: -409.154 where: short stacking energy: -157.985 Base-Backbone interact. energy: 0.909 local terms energy: -149.853866 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -475.442473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.442473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.045089 (E_RNA) where: Base-Base interactions energy: -354.179 where: short stacking energy: -121.236 Base-Backbone interact. energy: 1.336 local terms energy: -125.202489 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 2.603 (S_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: 296 Temperature: 1.350000 Total energy: -386.057219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.057219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.867140 (E_RNA) where: Base-Base interactions energy: -297.253 where: short stacking energy: -99.793 Base-Backbone interact. energy: -0.021 local terms energy: -97.593366 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 8.810 (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: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -597.124908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.124908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.524251 (E_RNA) where: Base-Base interactions energy: -436.973 where: short stacking energy: -171.658 Base-Backbone interact. energy: -0.006 local terms energy: -160.545730 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -50.790 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: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -592.242308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.242308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.511722 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.170 local terms energy: -157.054244 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -49.303 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -589.463880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.463880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.707079 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.001 local terms energy: -152.401910 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -582.454650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.454650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.732131 (E_RNA) where: Base-Base interactions energy: -429.239 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.003 local terms energy: -153.490915 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -575.627342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.536297 (E_RNA) where: Base-Base interactions energy: -417.636 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.005 local terms energy: -159.808962 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -564.188521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.188521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.267395 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.588 local terms energy: -147.736909 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -501.569415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.569415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.160656 (E_RNA) where: Base-Base interactions energy: -375.648 where: short stacking energy: -138.831 Base-Backbone interact. energy: -1.031 local terms energy: -125.481725 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -554.607314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.607314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.982955 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.293 local terms energy: -135.458779 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -47.212 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: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -471.248833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.248833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.003206 (E_RNA) where: Base-Base interactions energy: -357.479 where: short stacking energy: -137.920 Base-Backbone interact. energy: -0.061 local terms energy: -118.462880 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 4.754 (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: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -405.668626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.668626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.833226 (E_RNA) where: Base-Base interactions energy: -288.757 where: short stacking energy: -102.888 Base-Backbone interact. energy: -0.891 local terms energy: -125.186083 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 9.165 (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: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -602.486930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.486930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.604914 (E_RNA) where: Base-Base interactions energy: -435.461 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.002 local terms energy: -167.142679 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -598.064604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.064604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.310379 (E_RNA) where: Base-Base interactions energy: -436.502 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.000 local terms energy: -161.808512 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -580.688775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.688775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.878565 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.001 local terms energy: -158.445019 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -577.446264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.446264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.720502 (E_RNA) where: Base-Base interactions energy: -426.807 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.042 local terms energy: -151.532608 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -568.202933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.202933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.142663 (E_RNA) where: Base-Base interactions energy: -427.717 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.157 local terms energy: -141.269166 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -50.912 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: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -559.009773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.009773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.698775 (E_RNA) where: Base-Base interactions energy: -410.025 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.003 local terms energy: -149.671312 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -49.985 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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -557.848906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.848906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.130215 (E_RNA) where: Base-Base interactions energy: -412.782 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.001 local terms energy: -145.347412 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -493.809933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.809933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.832467 (E_RNA) where: Base-Base interactions energy: -368.925 where: short stacking energy: -140.067 Base-Backbone interact. energy: -1.333 local terms energy: -125.171922 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -412.806560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.806560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.194641 (E_RNA) where: Base-Base interactions energy: -322.971 where: short stacking energy: -111.296 Base-Backbone interact. energy: 0.121 local terms energy: -101.344182 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 11.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -461.590295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.590295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.548858 (E_RNA) where: Base-Base interactions energy: -357.871 where: short stacking energy: -132.949 Base-Backbone interact. energy: -0.307 local terms energy: -104.370038 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -34.032 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: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -595.274743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.274743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.525999 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.001 local terms energy: -166.773923 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -595.521228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.521228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.679190 (E_RNA) where: Base-Base interactions energy: -430.294 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.044 local terms energy: -165.341231 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -593.017766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.017766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.036585 (E_RNA) where: Base-Base interactions energy: -435.743 where: short stacking energy: -173.345 Base-Backbone interact. energy: -0.002 local terms energy: -157.291075 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -575.178917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.178917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.802960 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.003 local terms energy: -152.483432 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.495 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: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -568.703588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.703588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495708 (E_RNA) where: Base-Base interactions energy: -413.258 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.008 local terms energy: -156.230015 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -47.408 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: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -568.973376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.973376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.629552 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.001 local terms energy: -149.231435 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -538.914485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.914485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.329660 (E_RNA) where: Base-Base interactions energy: -408.870 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.004 local terms energy: -130.454933 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -47.554 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: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -489.521729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.521729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.571299 (E_RNA) where: Base-Base interactions energy: -364.233 where: short stacking energy: -131.360 Base-Backbone interact. energy: -0.501 local terms energy: -129.210475 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -407.569040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.569040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.783907 (E_RNA) where: Base-Base interactions energy: -309.427 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.212 local terms energy: -102.145662 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -19.403 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -468.087104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.087104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.356982 (E_RNA) where: Base-Base interactions energy: -354.810 where: short stacking energy: -134.413 Base-Backbone interact. energy: -0.127 local terms energy: -117.420087 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -604.728244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.728244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.940606 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.000 local terms energy: -171.881900 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -48.775 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: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -594.803463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.803463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.162357 (E_RNA) where: Base-Base interactions energy: -435.737 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.001 local terms energy: -159.423913 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -584.745211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.745211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783362 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.001 local terms energy: -146.827661 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -580.829230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.829230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008679 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.001 local terms energy: -152.581827 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -571.671870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.671870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.027163 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.007 local terms energy: -142.850383 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -560.105094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.105094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.642693 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.002 local terms energy: -134.589073 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -495.768414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.768414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.833124 (E_RNA) where: Base-Base interactions energy: -376.980 where: short stacking energy: -144.445 Base-Backbone interact. energy: 3.689 local terms energy: -126.405619 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -517.274666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.274666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.741268 (E_RNA) where: Base-Base interactions energy: -392.364 where: short stacking energy: -148.784 Base-Backbone interact. energy: -0.001 local terms energy: -126.375984 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -492.386536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.386536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.702190 (E_RNA) where: Base-Base interactions energy: -365.948 where: short stacking energy: -134.386 Base-Backbone interact. energy: -0.728 local terms energy: -127.026289 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -37.516 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: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -401.510368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.510368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.313791 (E_RNA) where: Base-Base interactions energy: -303.701 where: short stacking energy: -106.454 Base-Backbone interact. energy: -0.458 local terms energy: -104.155568 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -595.402324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.402324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.746028 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.002 local terms energy: -165.127753 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -585.814657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.814657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.897530 (E_RNA) where: Base-Base interactions energy: -433.280 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.001 local terms energy: -154.657290 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -591.497343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.497343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.795057 (E_RNA) where: Base-Base interactions energy: -430.848 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.045 local terms energy: -160.902419 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -583.207671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.207671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.503518 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.012 local terms energy: -160.608665 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -576.213809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.213809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.608584 (E_RNA) where: Base-Base interactions energy: -425.435 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.284 local terms energy: -151.245963 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -556.625332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.625332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.075732 (E_RNA) where: Base-Base interactions energy: -411.019 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.003 local terms energy: -147.946955 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -516.803595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.803595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.827836 (E_RNA) where: Base-Base interactions energy: -372.947 where: short stacking energy: -139.511 Base-Backbone interact. energy: 2.256 local terms energy: -148.136767 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -509.275518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.275518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.304252 (E_RNA) where: Base-Base interactions energy: -368.561 where: short stacking energy: -133.851 Base-Backbone interact. energy: -0.024 local terms energy: -141.719760 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -507.518416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.518416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.693473 (E_RNA) where: Base-Base interactions energy: -376.926 where: short stacking energy: -138.789 Base-Backbone interact. energy: 0.314 local terms energy: -132.081345 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -397.576143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.576143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.972227 (E_RNA) where: Base-Base interactions energy: -305.415 where: short stacking energy: -105.147 Base-Backbone interact. energy: -0.135 local terms energy: -105.536123 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 12.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -597.732956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.732956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.863887 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.001 local terms energy: -159.223753 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -51.788 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: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -583.022225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.022225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.078986 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.010 local terms energy: -154.964863 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -584.716003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.716003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.899420 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.005 local terms energy: -153.499832 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.170 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: 302 Temperature: 1.050000 Total energy: -565.247800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.247800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.702146 (E_RNA) where: Base-Base interactions energy: -425.266 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.303 local terms energy: -140.313948 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -578.086852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.086852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.166383 (E_RNA) where: Base-Base interactions energy: -425.066 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.002 local terms energy: -153.098419 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -558.682804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.682804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.917477 (E_RNA) where: Base-Base interactions energy: -421.825 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.001 local terms energy: -142.280633 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -550.411378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.411378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.721233 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -148.607 Base-Backbone interact. energy: -0.251 local terms energy: -142.773412 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -480.226179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.226179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.729286 (E_RNA) where: Base-Base interactions energy: -356.798 where: short stacking energy: -138.346 Base-Backbone interact. energy: 2.350 local terms energy: -129.358567 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -504.570114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.570114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.296543 (E_RNA) where: Base-Base interactions energy: -369.640 where: short stacking energy: -138.773 Base-Backbone interact. energy: 1.601 local terms energy: -140.257114 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -381.559073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.559073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.584752 (E_RNA) where: Base-Base interactions energy: -291.444 where: short stacking energy: -104.243 Base-Backbone interact. energy: 5.954 local terms energy: -104.518009 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -25.077 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -593.992472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.992472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.933442 (E_RNA) where: Base-Base interactions energy: -438.286 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.814 local terms energy: -155.833350 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -589.500907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.500907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.560402 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.016 local terms energy: -156.603505 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -575.436115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.436115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.034720 (E_RNA) where: Base-Base interactions energy: -422.927 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.251 local terms energy: -152.856599 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.293 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: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -585.942762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.942762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.137651 (E_RNA) where: Base-Base interactions energy: -426.828 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.003 local terms energy: -159.307116 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -565.945381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.945381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.199794 (E_RNA) where: Base-Base interactions energy: -421.068 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.593 local terms energy: -144.868950 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -566.458947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.458947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.228574 (E_RNA) where: Base-Base interactions energy: -415.792 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.133 local terms energy: -156.323036 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -543.314968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.314968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.701947 (E_RNA) where: Base-Base interactions energy: -408.557 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.023 local terms energy: -135.122463 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -504.953442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.953442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.257789 (E_RNA) where: Base-Base interactions energy: -369.779 where: short stacking energy: -129.819 Base-Backbone interact. energy: 0.632 local terms energy: -138.831518 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -502.178727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.178727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.794138 (E_RNA) where: Base-Base interactions energy: -378.466 where: short stacking energy: -147.322 Base-Backbone interact. energy: 0.246 local terms energy: -124.573782 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -42.901 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: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -394.983451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.983451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.966808 (E_RNA) where: Base-Base interactions energy: -294.100 where: short stacking energy: -101.298 Base-Backbone interact. energy: 0.112 local terms energy: -114.884801 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 7.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.906 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -590.189548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.189548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.388817 (E_RNA) where: Base-Base interactions energy: -431.777 where: short stacking energy: -171.201 Base-Backbone interact. energy: -0.002 local terms energy: -158.610010 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -593.154066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.154066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.528236 (E_RNA) where: Base-Base interactions energy: -432.889 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.001 local terms energy: -160.637831 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -588.599150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.599150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.804721 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.000 local terms energy: -158.095439 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -567.081622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.081622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.448534 (E_RNA) where: Base-Base interactions energy: -413.719 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.297 local terms energy: -153.433288 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -558.181641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.181641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.631660 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.002 local terms energy: -144.316889 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -560.153269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.153269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.867606 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.574 local terms energy: -149.403680 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -507.314392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.314392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.805198 (E_RNA) where: Base-Base interactions energy: -371.911 where: short stacking energy: -135.559 Base-Backbone interact. energy: 0.072 local terms energy: -139.008624 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -508.788492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.788492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.042157 (E_RNA) where: Base-Base interactions energy: -377.927 where: short stacking energy: -141.025 Base-Backbone interact. energy: -0.059 local terms energy: -132.056138 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -489.094229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.094229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.770138 (E_RNA) where: Base-Base interactions energy: -369.372 where: short stacking energy: -134.495 Base-Backbone interact. energy: -0.227 local terms energy: -120.171397 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -383.072259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.072259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.490804 (E_RNA) where: Base-Base interactions energy: -277.329 where: short stacking energy: -100.510 Base-Backbone interact. energy: -0.439 local terms energy: -114.400759 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -21.782 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -590.916085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.738205 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.006 local terms energy: -166.914030 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.205 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: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -592.257525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.257525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.467447 (E_RNA) where: Base-Base interactions energy: -427.267 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.001 local terms energy: -165.582676 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -577.057913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.057913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.813805 (E_RNA) where: Base-Base interactions energy: -422.379 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.025 local terms energy: -156.001853 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -557.845531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.845531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.007294 (E_RNA) where: Base-Base interactions energy: -411.581 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.021 local terms energy: -146.404976 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -47.806 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: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -575.637055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.637055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.043727 (E_RNA) where: Base-Base interactions energy: -417.447 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.292 local terms energy: -158.305205 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -571.283454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.283454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.513608 (E_RNA) where: Base-Base interactions energy: -419.709 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.002 local terms energy: -152.930384 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -521.670084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.670084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.630065 (E_RNA) where: Base-Base interactions energy: -388.277 where: short stacking energy: -147.745 Base-Backbone interact. energy: 0.795 local terms energy: -136.148652 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -521.695160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.695160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.713487 (E_RNA) where: Base-Base interactions energy: -393.609 where: short stacking energy: -145.974 Base-Backbone interact. energy: -0.345 local terms energy: -128.759518 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -42.003 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: 305 Temperature: 1.300000 Total energy: -497.112825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.112825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.765556 (E_RNA) where: Base-Base interactions energy: -374.644 where: short stacking energy: -144.675 Base-Backbone interact. energy: 2.858 local terms energy: -133.978583 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 8.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -382.849621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.849621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.048079 (E_RNA) where: Base-Base interactions energy: -288.275 where: short stacking energy: -96.485 Base-Backbone interact. energy: 1.830 local terms energy: -110.603324 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 14.198 (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: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -607.137047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.137047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.542727 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.001 local terms energy: -165.598081 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -50.558 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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -597.917533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.917533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.896035 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.003 local terms energy: -167.533661 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -568.123321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.123321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.514173 (E_RNA) where: Base-Base interactions energy: -420.257 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.075 local terms energy: -148.223129 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -568.854177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.854177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.221636 (E_RNA) where: Base-Base interactions energy: -429.725 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.038 local terms energy: -139.479615 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -574.290846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.290846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.693965 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.122 local terms energy: -145.044101 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -569.663649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.663649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.008723 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.004 local terms energy: -148.362609 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -49.912 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: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -540.154036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.578304 (E_RNA) where: Base-Base interactions energy: -402.922 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.005 local terms energy: -137.651463 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -514.130410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.130410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.308612 (E_RNA) where: Base-Base interactions energy: -383.741 where: short stacking energy: -147.605 Base-Backbone interact. energy: -0.949 local terms energy: -130.618224 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -490.205719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.205719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.493557 (E_RNA) where: Base-Base interactions energy: -362.737 where: short stacking energy: -140.960 Base-Backbone interact. energy: 0.144 local terms energy: -129.899735 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -34.362 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: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -383.639515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.639515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.347808 (E_RNA) where: Base-Base interactions energy: -293.204 where: short stacking energy: -114.506 Base-Backbone interact. energy: 4.803 local terms energy: -107.946268 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 12.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -600.445227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.445227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.636434 (E_RNA) where: Base-Base interactions energy: -436.094 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.001 local terms energy: -164.541548 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -591.657250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.657250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.878537 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.042 local terms energy: -158.436856 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -582.607703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.607703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.000985 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.293 local terms energy: -155.634618 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -573.460962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.460962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.997857 (E_RNA) where: Base-Base interactions energy: -426.655 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.732 local terms energy: -147.307230 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -568.507560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.507560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218380 (E_RNA) where: Base-Base interactions energy: -414.225 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.043 local terms energy: -155.950094 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -566.360159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.360159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.624456 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.012 local terms energy: -149.313037 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -46.985 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: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -545.221915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.221915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.747144 (E_RNA) where: Base-Base interactions energy: -392.578 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.003 local terms energy: -153.165810 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -48.475 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: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -512.210450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.210450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.423895 (E_RNA) where: Base-Base interactions energy: -372.210 where: short stacking energy: -142.105 Base-Backbone interact. energy: -1.195 local terms energy: -140.018507 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -481.540995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.540995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.957905 (E_RNA) where: Base-Base interactions energy: -367.831 where: short stacking energy: -131.790 Base-Backbone interact. energy: -1.495 local terms energy: -123.631658 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 11.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -401.448483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.448483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.325637 (E_RNA) where: Base-Base interactions energy: -298.587 where: short stacking energy: -114.967 Base-Backbone interact. energy: -1.641 local terms energy: -110.097264 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 8.877 (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: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -603.653580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.653580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.974170 (E_RNA) where: Base-Base interactions energy: -439.839 where: short stacking energy: -172.807 Base-Backbone interact. energy: -0.002 local terms energy: -166.366337 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -590.610035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.610035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.041225 (E_RNA) where: Base-Base interactions energy: -428.347 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.019 local terms energy: -166.538546 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -579.090799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.090799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.575294 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.135 local terms energy: -156.951767 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -580.094348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.094348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.452841 (E_RNA) where: Base-Base interactions energy: -419.769 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.002 local terms energy: -162.471805 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -571.390594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.390594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.988584 (E_RNA) where: Base-Base interactions energy: -420.162 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.001 local terms energy: -151.825040 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -558.412322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.412322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.765186 (E_RNA) where: Base-Base interactions energy: -414.416 where: short stacking energy: -152.100 Base-Backbone interact. energy: -0.078 local terms energy: -144.271160 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -48.151 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: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -551.458173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.458173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.982436 (E_RNA) where: Base-Base interactions energy: -417.005 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.006 local terms energy: -134.970886 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -46.465 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: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -515.347897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.347897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.662620 (E_RNA) where: Base-Base interactions energy: -370.956 where: short stacking energy: -141.675 Base-Backbone interact. energy: 0.811 local terms energy: -146.517012 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -512.925896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.925896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.286075 (E_RNA) where: Base-Base interactions energy: -381.442 where: short stacking energy: -145.089 Base-Backbone interact. energy: 0.377 local terms energy: -132.221882 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -379.992346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.992346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.552470 (E_RNA) where: Base-Base interactions energy: -275.071 where: short stacking energy: -104.523 Base-Backbone interact. energy: 4.017 local terms energy: -118.498296 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -592.485728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.485728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.849595 (E_RNA) where: Base-Base interactions energy: -437.358 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.004 local terms energy: -158.443398 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.956 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -594.268176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.268176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.458830 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.001 local terms energy: -165.247441 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -50.548 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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -586.137428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.659842 (E_RNA) where: Base-Base interactions energy: -429.310 where: short stacking energy: -166.140 Base-Backbone interact. energy: 0.354 local terms energy: -158.174383 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -583.586898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.586898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.770197 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.006 local terms energy: -157.135587 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -564.350062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.350062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.455935 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.173 local terms energy: -159.050408 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -564.887128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.887128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919441 (E_RNA) where: Base-Base interactions energy: -418.058 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.002 local terms energy: -146.859077 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -49.548 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: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -558.959623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.959623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.654972 (E_RNA) where: Base-Base interactions energy: -415.929 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.006 local terms energy: -143.720502 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -496.149177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.149177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.887798 (E_RNA) where: Base-Base interactions energy: -370.410 where: short stacking energy: -135.646 Base-Backbone interact. energy: -0.302 local terms energy: -129.176558 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -492.299617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.299617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.156370 (E_RNA) where: Base-Base interactions energy: -364.892 where: short stacking energy: -130.187 Base-Backbone interact. energy: 4.001 local terms energy: -132.265219 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -412.663220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.663220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.322352 (E_RNA) where: Base-Base interactions energy: -293.943 where: short stacking energy: -98.579 Base-Backbone interact. energy: 2.987 local terms energy: -128.366590 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -596.377336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.377336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.756709 (E_RNA) where: Base-Base interactions energy: -438.725 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.002 local terms energy: -158.096490 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -594.448529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.448529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.697184 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.175 local terms energy: -164.138902 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -582.754252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.754252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.937281 (E_RNA) where: Base-Base interactions energy: -432.119 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.002 local terms energy: -150.815722 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -572.325704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.325704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.883823 (E_RNA) where: Base-Base interactions energy: -414.835 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.016 local terms energy: -159.231273 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -565.470393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.470393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.855732 (E_RNA) where: Base-Base interactions energy: -416.519 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.005 local terms energy: -149.331676 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -570.662656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.662656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.831315 (E_RNA) where: Base-Base interactions energy: -415.585 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.002 local terms energy: -156.394232 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -556.013790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.013790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.469371 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.015 local terms energy: -137.272866 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -47.542 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -513.774547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.774547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.996489 (E_RNA) where: Base-Base interactions energy: -381.261 where: short stacking energy: -139.839 Base-Backbone interact. energy: 0.257 local terms energy: -133.991920 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -456.372234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.372234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.220577 (E_RNA) where: Base-Base interactions energy: -335.928 where: short stacking energy: -121.047 Base-Backbone interact. energy: 0.858 local terms energy: -122.151491 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -390.554739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.554739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.900397 (E_RNA) where: Base-Base interactions energy: -305.671 where: short stacking energy: -111.396 Base-Backbone interact. energy: 5.448 local terms energy: -101.677173 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 11.346 (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: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -597.825180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.825180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.139517 (E_RNA) where: Base-Base interactions energy: -436.014 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.039 local terms energy: -162.086752 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -49.609 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: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -588.348279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.348279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.530447 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.010 local terms energy: -156.415689 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.291 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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -585.503838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.503838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.771665 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.250 local terms energy: -166.411381 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -578.853128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.197312 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.295 local terms energy: -160.302365 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -566.812129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.812129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.247032 (E_RNA) where: Base-Base interactions energy: -420.057 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.003 local terms energy: -147.186867 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -49.529 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: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -568.263593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.263593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.603655 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.003 local terms energy: -149.034891 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -48.222 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: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -552.262698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.262698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.416127 (E_RNA) where: Base-Base interactions energy: -414.693 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.003 local terms energy: -138.658831 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -496.846328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.846328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.680552 (E_RNA) where: Base-Base interactions energy: -375.304 where: short stacking energy: -140.790 Base-Backbone interact. energy: -0.610 local terms energy: -123.766116 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -466.824510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.824510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.420509 (E_RNA) where: Base-Base interactions energy: -359.679 where: short stacking energy: -124.065 Base-Backbone interact. energy: 1.921 local terms energy: -111.662417 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -35.305 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: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -370.702837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.702837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.191474 (E_RNA) where: Base-Base interactions energy: -271.672 where: short stacking energy: -93.719 Base-Backbone interact. energy: -0.890 local terms energy: -108.630003 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 10.489 (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: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -595.790875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.790875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.981001 (E_RNA) where: Base-Base interactions energy: -431.823 where: short stacking energy: -172.024 Base-Backbone interact. energy: -0.000 local terms energy: -164.157323 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -589.111158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.111158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.436207 (E_RNA) where: Base-Base interactions energy: -432.053 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.138 local terms energy: -157.245785 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -586.385717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.385717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.611564 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -163.862 Base-Backbone interact. energy: 0.069 local terms energy: -159.829461 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -582.966169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.966169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.192244 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.019 local terms energy: -157.549530 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.226 (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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -560.713972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.713972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.183291 (E_RNA) where: Base-Base interactions energy: -413.543 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.002 local terms energy: -147.638128 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.377 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: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -563.777258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.777258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.069944 (E_RNA) where: Base-Base interactions energy: -422.833 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.010 local terms energy: -142.601662 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -510.793352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.793352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.400160 (E_RNA) where: Base-Base interactions energy: -376.347 where: short stacking energy: -139.498 Base-Backbone interact. energy: -0.072 local terms energy: -134.980695 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -539.893449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.893449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.413472 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -148.285 Base-Backbone interact. energy: -0.215 local terms energy: -140.231096 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.837 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -505.019685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.019685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.980642 (E_RNA) where: Base-Base interactions energy: -370.970 where: short stacking energy: -141.731 Base-Backbone interact. energy: 0.524 local terms energy: -135.534463 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -40.412 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: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -426.481845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.481845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.145315 (E_RNA) where: Base-Base interactions energy: -317.929 where: short stacking energy: -102.062 Base-Backbone interact. energy: -0.198 local terms energy: -114.018269 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -601.985046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.985046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.156567 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.001 local terms energy: -172.229951 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -50.811 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: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -584.566811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.566811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.029818 (E_RNA) where: Base-Base interactions energy: -441.853 where: short stacking energy: -164.155 Base-Backbone interact. energy: 0.853 local terms energy: -144.030291 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -52.230 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -583.448656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.448656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.504585 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.002 local terms energy: -153.726190 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -48.918 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: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -575.382770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.382770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.701087 (E_RNA) where: Base-Base interactions energy: -423.531 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.035 local terms energy: -152.135412 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -562.538702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.538702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.460197 (E_RNA) where: Base-Base interactions energy: -414.056 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.131 local terms energy: -149.273260 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -48.941 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: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -581.351659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.351659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.641240 (E_RNA) where: Base-Base interactions energy: -422.556 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.315 local terms energy: -158.951538 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -507.053473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.053473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.517545 (E_RNA) where: Base-Base interactions energy: -373.999 where: short stacking energy: -137.935 Base-Backbone interact. energy: 0.865 local terms energy: -137.382880 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -554.975056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.975056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.417745 (E_RNA) where: Base-Base interactions energy: -403.419 where: short stacking energy: -150.577 Base-Backbone interact. energy: -0.007 local terms energy: -153.769891 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -506.195714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.195714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.811793 (E_RNA) where: Base-Base interactions energy: -376.926 where: short stacking energy: -140.087 Base-Backbone interact. energy: 1.222 local terms energy: -131.108146 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -423.515589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.515589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.034043 (E_RNA) where: Base-Base interactions energy: -330.419 where: short stacking energy: -112.800 Base-Backbone interact. energy: 2.217 local terms energy: -98.832569 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -593.408714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.408714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.877937 (E_RNA) where: Base-Base interactions energy: -432.180 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.011 local terms energy: -161.686796 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -49.728 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: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -590.443046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.443046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.091990 (E_RNA) where: Base-Base interactions energy: -434.472 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.165 local terms energy: -156.454396 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -577.109647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.109647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.482935 (E_RNA) where: Base-Base interactions energy: -418.565 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.096 local terms energy: -158.821612 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -578.191601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.191601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.336870 (E_RNA) where: Base-Base interactions energy: -428.801 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.007 local terms energy: -150.454619 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -579.035101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.035101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.237067 (E_RNA) where: Base-Base interactions energy: -422.922 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.006 local terms energy: -156.308637 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -563.314603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.314603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.648795 (E_RNA) where: Base-Base interactions energy: -398.474 where: short stacking energy: -150.384 Base-Backbone interact. energy: -0.002 local terms energy: -165.173347 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.826 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: 314 Temperature: 1.200000 Total energy: -562.357384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.357384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.528948 (E_RNA) where: Base-Base interactions energy: -420.133 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.018 local terms energy: -143.378339 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -49.040 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: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -495.501725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.501725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.307382 (E_RNA) where: Base-Base interactions energy: -372.312 where: short stacking energy: -138.490 Base-Backbone interact. energy: -1.660 local terms energy: -130.335491 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 8.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -424.146655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.146655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.488280 (E_RNA) where: Base-Base interactions energy: -332.193 where: short stacking energy: -125.325 Base-Backbone interact. energy: 0.752 local terms energy: -98.047887 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -29.153 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: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -494.304930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.304930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.578041 (E_RNA) where: Base-Base interactions energy: -368.521 where: short stacking energy: -141.240 Base-Backbone interact. energy: 1.750 local terms energy: -128.806946 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -602.615466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.615466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876898 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.156 local terms energy: -171.827307 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -584.620631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.886949 (E_RNA) where: Base-Base interactions energy: -423.291 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.589 local terms energy: -161.006838 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -48.407 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: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -585.873422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.873422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.027332 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.294 local terms energy: -163.686699 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -578.691195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.691195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.335308 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.245 local terms energy: -154.447130 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -577.927455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.927455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.389981 (E_RNA) where: Base-Base interactions energy: -428.088 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.004 local terms energy: -150.298414 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -48.182 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -554.430460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.430460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.647389 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.021 local terms energy: -147.069560 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -560.014700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.014700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.625261 (E_RNA) where: Base-Base interactions energy: -417.838 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.126 local terms energy: -142.661083 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -506.110058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.110058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.112373 (E_RNA) where: Base-Base interactions energy: -378.695 where: short stacking energy: -143.295 Base-Backbone interact. energy: -0.566 local terms energy: -127.851056 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -428.054266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.054266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.694881 (E_RNA) where: Base-Base interactions energy: -315.157 where: short stacking energy: -105.432 Base-Backbone interact. energy: -2.149 local terms energy: -114.388361 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -492.839172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.839172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.098853 (E_RNA) where: Base-Base interactions energy: -367.589 where: short stacking energy: -142.499 Base-Backbone interact. energy: -0.100 local terms energy: -126.410474 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -591.861066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.861066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.451838 (E_RNA) where: Base-Base interactions energy: -427.974 where: short stacking energy: -167.535 Base-Backbone interact. energy: 0.381 local terms energy: -164.858653 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -592.832460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.832460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.069264 (E_RNA) where: Base-Base interactions energy: -431.080 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.037 local terms energy: -161.952200 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -589.460610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.460610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.656073 (E_RNA) where: Base-Base interactions energy: -426.657 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.001 local terms energy: -163.022273 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -576.343845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.343845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.675660 (E_RNA) where: Base-Base interactions energy: -430.248 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.002 local terms energy: -146.425348 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -565.176484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.176484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.647965 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.481 local terms energy: -142.792430 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -565.872250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.872250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.239208 (E_RNA) where: Base-Base interactions energy: -424.336 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.199 local terms energy: -141.703593 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -511.060942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.060942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.544027 (E_RNA) where: Base-Base interactions energy: -383.890 where: short stacking energy: -144.901 Base-Backbone interact. energy: -1.836 local terms energy: -132.818361 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 7.483 (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: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -553.561065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.561065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.375358 (E_RNA) where: Base-Base interactions energy: -401.311 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.419 local terms energy: -152.645947 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -494.665111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.665111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.698998 (E_RNA) where: Base-Base interactions energy: -365.487 where: short stacking energy: -137.974 Base-Backbone interact. energy: -0.289 local terms energy: -132.922846 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -412.274549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.274549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.563798 (E_RNA) where: Base-Base interactions energy: -309.672 where: short stacking energy: -109.087 Base-Backbone interact. energy: -0.808 local terms energy: -106.625842 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -592.956578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.956578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.161581 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -165.467 Base-Backbone interact. energy: 0.391 local terms energy: -168.409577 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -590.707756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.707756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.895525 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.009 local terms energy: -163.694299 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -599.435485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.435485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.752086 (E_RNA) where: Base-Base interactions energy: -432.587 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.002 local terms energy: -167.163004 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -51.087 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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -575.943246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.943246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.043314 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.002 local terms energy: -144.233677 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -567.770744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.770744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.924536 (E_RNA) where: Base-Base interactions energy: -428.844 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.002 local terms energy: -139.078507 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -50.243 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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -555.686080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.686080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.077935 (E_RNA) where: Base-Base interactions energy: -406.594 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.011 local terms energy: -149.472561 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -509.509450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.509450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.482441 (E_RNA) where: Base-Base interactions energy: -381.319 where: short stacking energy: -143.175 Base-Backbone interact. energy: -0.572 local terms energy: -129.591474 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -509.910514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.910514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.623330 (E_RNA) where: Base-Base interactions energy: -379.540 where: short stacking energy: -137.808 Base-Backbone interact. energy: -0.043 local terms energy: -132.040468 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -546.094635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.094635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.400879 (E_RNA) where: Base-Base interactions energy: -405.621 where: short stacking energy: -160.064 Base-Backbone interact. energy: 0.576 local terms energy: -141.356241 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -416.052654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.052654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.115337 (E_RNA) where: Base-Base interactions energy: -316.937 where: short stacking energy: -115.103 Base-Backbone interact. energy: 1.091 local terms energy: -111.269748 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 11.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -597.211920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.211920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.850566 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.020 local terms energy: -165.935446 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -589.054515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.054515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.377332 (E_RNA) where: Base-Base interactions energy: -426.744 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.043 local terms energy: -162.590526 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -49.911 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: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -590.771267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.771267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.330911 (E_RNA) where: Base-Base interactions energy: -440.601 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.005 local terms energy: -150.724882 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -582.991359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.991359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.121171 (E_RNA) where: Base-Base interactions energy: -425.794 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.002 local terms energy: -157.684921 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -573.876280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.876280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.260003 (E_RNA) where: Base-Base interactions energy: -420.423 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.001 local terms energy: -153.935725 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -567.777653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.777653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.382003 (E_RNA) where: Base-Base interactions energy: -417.703 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.580 local terms energy: -150.099940 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -515.561261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.561261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.334875 (E_RNA) where: Base-Base interactions energy: -377.923 where: short stacking energy: -146.808 Base-Backbone interact. energy: -0.885 local terms energy: -138.526684 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 1.774 (S_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: 318 Temperature: 1.250000 Total energy: -511.593227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.593227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.966120 (E_RNA) where: Base-Base interactions energy: -378.166 where: short stacking energy: -134.333 Base-Backbone interact. energy: -0.317 local terms energy: -136.482596 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -537.730216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.730216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.110139 (E_RNA) where: Base-Base interactions energy: -406.396 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.635 local terms energy: -131.078879 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -405.896705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.896705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.833579 (E_RNA) where: Base-Base interactions energy: -297.184 where: short stacking energy: -111.693 Base-Backbone interact. energy: 0.597 local terms energy: -118.247492 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 8.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -586.106083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.106083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.118986 (E_RNA) where: Base-Base interactions energy: -428.710 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.008 local terms energy: -158.238955 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -586.152394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.152394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.272211 (E_RNA) where: Base-Base interactions energy: -422.987 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.002 local terms energy: -163.283987 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -49.422 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: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -572.879478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.879478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.397688 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.165 local terms energy: -150.934937 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -50.015 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -577.969573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.969573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.479446 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.010 local terms energy: -147.954662 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -570.500383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.500383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.620155 (E_RNA) where: Base-Base interactions energy: -422.950 where: short stacking energy: -162.288 Base-Backbone interact. energy: 0.590 local terms energy: -148.895844 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -521.636232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.636232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.550531 (E_RNA) where: Base-Base interactions energy: -388.012 where: short stacking energy: -137.619 Base-Backbone interact. energy: -0.022 local terms energy: -134.516521 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -559.669676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.669676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.950231 (E_RNA) where: Base-Base interactions energy: -409.233 where: short stacking energy: -148.113 Base-Backbone interact. energy: -0.125 local terms energy: -150.592353 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -542.646022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.646022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.569109 (E_RNA) where: Base-Base interactions energy: -401.853 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.022 local terms energy: -141.693229 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -48.831 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: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -493.275581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.275581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.765977 (E_RNA) where: Base-Base interactions energy: -366.575 where: short stacking energy: -139.826 Base-Backbone interact. energy: -1.430 local terms energy: -127.760738 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -409.800400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.800400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.342056 (E_RNA) where: Base-Base interactions energy: -317.608 where: short stacking energy: -109.510 Base-Backbone interact. energy: 0.119 local terms energy: -96.853494 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -591.511548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.511548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706611 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.001 local terms energy: -154.094862 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -592.764527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.764527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.144643 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.009 local terms energy: -166.776533 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.717 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -579.520762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.520762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.795400 (E_RNA) where: Base-Base interactions energy: -424.030 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.001 local terms energy: -155.764436 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -580.248994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.248994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.317141 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.048 local terms energy: -155.163745 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -50.044 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: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -567.484393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.484393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.746482 (E_RNA) where: Base-Base interactions energy: -425.050 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.125 local terms energy: -143.536125 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -517.404807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.404807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.075137 (E_RNA) where: Base-Base interactions energy: -383.385 where: short stacking energy: -140.160 Base-Backbone interact. energy: -0.624 local terms energy: -135.065693 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -553.730681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.730681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.925941 (E_RNA) where: Base-Base interactions energy: -409.036 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.003 local terms energy: -144.887240 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -538.855068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.855068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.599505 (E_RNA) where: Base-Base interactions energy: -407.038 where: short stacking energy: -158.767 Base-Backbone interact. energy: 0.066 local terms energy: -132.628102 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -494.743036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.743036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.249777 (E_RNA) where: Base-Base interactions energy: -385.160 where: short stacking energy: -141.459 Base-Backbone interact. energy: -0.933 local terms energy: -114.156801 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -376.336331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.336331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.482135 (E_RNA) where: Base-Base interactions energy: -281.877 where: short stacking energy: -107.172 Base-Backbone interact. energy: -0.883 local terms energy: -110.722056 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 17.146 (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: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -597.896704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.896704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.660095 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.001 local terms energy: -162.017677 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -586.498188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.498188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.788532 (E_RNA) where: Base-Base interactions energy: -428.480 where: short stacking energy: -169.790 Base-Backbone interact. energy: 0.052 local terms energy: -158.360940 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -581.286651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.286651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.818298 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.324 local terms energy: -157.462576 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -50.246 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: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -573.500675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.500675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.845248 (E_RNA) where: Base-Base interactions energy: -418.636 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.003 local terms energy: -155.205758 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -48.962 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: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -567.867894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.867894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.494683 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.008 local terms energy: -146.168167 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -545.734237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.734237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.920647 (E_RNA) where: Base-Base interactions energy: -405.287 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.058 local terms energy: -141.575856 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -47.108 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: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -522.943686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.943686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.653228 (E_RNA) where: Base-Base interactions energy: -387.726 where: short stacking energy: -137.989 Base-Backbone interact. energy: 0.483 local terms energy: -136.410583 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -40.430 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -493.376617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.376617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.081484 (E_RNA) where: Base-Base interactions energy: -369.338 where: short stacking energy: -134.769 Base-Backbone interact. energy: 2.372 local terms energy: -131.116007 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -549.262926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.262926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.659561 (E_RNA) where: Base-Base interactions energy: -400.673 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.005 local terms energy: -148.981011 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -365.781446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.781446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.139801 (E_RNA) where: Base-Base interactions energy: -281.464 where: short stacking energy: -88.685 Base-Backbone interact. energy: 2.046 local terms energy: -102.722270 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 16.358 (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: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -597.458313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.458313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.927930 (E_RNA) where: Base-Base interactions energy: -432.230 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.017 local terms energy: -167.427075 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -593.442388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.442388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.532064 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.004 local terms energy: -165.790865 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -583.491255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.491255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.821091 (E_RNA) where: Base-Base interactions energy: -431.753 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.001 local terms energy: -152.067467 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -577.881727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.881727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.263954 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.123 local terms energy: -152.317027 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -551.801080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.801080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.424291 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.002 local terms energy: -134.853014 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -554.077009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.077009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.710335 (E_RNA) where: Base-Base interactions energy: -409.428 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.018 local terms energy: -146.286358 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -514.199349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.199349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.123064 (E_RNA) where: Base-Base interactions energy: -391.987 where: short stacking energy: -142.065 Base-Backbone interact. energy: 5.799 local terms energy: -129.984626 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -491.194958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.194958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.571572 (E_RNA) where: Base-Base interactions energy: -351.967 where: short stacking energy: -135.389 Base-Backbone interact. energy: -0.015 local terms energy: -140.589520 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -38.688 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: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -535.139476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.139476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.579664 (E_RNA) where: Base-Base interactions energy: -404.838 where: short stacking energy: -148.360 Base-Backbone interact. energy: -0.003 local terms energy: -130.737883 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -363.002314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.002314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.396922 (E_RNA) where: Base-Base interactions energy: -263.246 where: short stacking energy: -95.146 Base-Backbone interact. energy: 3.331 local terms energy: -116.481653 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 13.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -592.523943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.523943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.828523 (E_RNA) where: Base-Base interactions energy: -432.710 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.012 local terms energy: -160.445518 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.305 (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: 323 Temperature: 0.950000 Total energy: -594.382274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.382274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.753519 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.412 local terms energy: -163.925994 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -51.207 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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -589.821279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.821279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.980758 (E_RNA) where: Base-Base interactions energy: -433.805 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.001 local terms energy: -156.383269 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -582.816912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.816912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.905490 (E_RNA) where: Base-Base interactions energy: -419.617 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.043 local terms energy: -163.245564 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -561.420105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.420105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.719892 (E_RNA) where: Base-Base interactions energy: -418.747 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.001 local terms energy: -142.971811 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -564.283319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.283319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.892670 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -166.387 Base-Backbone interact. energy: 0.496 local terms energy: -142.858898 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -504.807131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.807131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.912880 (E_RNA) where: Base-Base interactions energy: -382.100 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.688 local terms energy: -124.688578 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -542.260717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.260717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.186926 (E_RNA) where: Base-Base interactions energy: -413.747 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.005 local terms energy: -129.434841 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -44.580 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -495.969719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.969719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.268680 (E_RNA) where: Base-Base interactions energy: -362.359 where: short stacking energy: -128.849 Base-Backbone interact. energy: -0.194 local terms energy: -134.714974 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -37.406 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: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -380.202670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.202670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.893115 (E_RNA) where: Base-Base interactions energy: -292.351 where: short stacking energy: -113.291 Base-Backbone interact. energy: -0.288 local terms energy: -100.253368 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 12.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -600.998002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.998002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.009720 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.169 local terms energy: -163.854435 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.012 (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: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -578.050759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.050759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.734912 (E_RNA) where: Base-Base interactions energy: -429.200 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.004 local terms energy: -150.861633 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -575.445571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.445571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.786232 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -160.334 Base-Backbone interact. energy: 0.036 local terms energy: -159.930831 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -570.651328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.651328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.735628 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.043 local terms energy: -153.597403 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -50.142 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -574.332627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.332627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.837754 (E_RNA) where: Base-Base interactions energy: -421.146 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.303 local terms energy: -155.388744 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -548.062436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.062436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.816411 (E_RNA) where: Base-Base interactions energy: -406.971 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.013 local terms energy: -141.833059 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -43.757 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: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -554.919649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.919649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.119036 (E_RNA) where: Base-Base interactions energy: -415.748 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.183 local terms energy: -139.187771 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -511.924483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.924483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.474490 (E_RNA) where: Base-Base interactions energy: -385.315 where: short stacking energy: -142.011 Base-Backbone interact. energy: -0.186 local terms energy: -126.973038 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -487.347901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.347901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.705422 (E_RNA) where: Base-Base interactions energy: -365.899 where: short stacking energy: -132.944 Base-Backbone interact. energy: -0.193 local terms energy: -121.613165 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -35.760 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: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -380.103932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.103932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.016310 (E_RNA) where: Base-Base interactions energy: -276.842 where: short stacking energy: -100.277 Base-Backbone interact. energy: -0.210 local terms energy: -111.964543 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 8.912 (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: 325 Temperature: 0.900000 Total energy: -596.494814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.494814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.856221 (E_RNA) where: Base-Base interactions energy: -429.797 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.048 local terms energy: -167.011201 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -596.278553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.278553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.045709 (E_RNA) where: Base-Base interactions energy: -435.343 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.001 local terms energy: -161.701982 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -50.419 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: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -580.754717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.027025 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -159.796 Base-Backbone interact. energy: 1.437 local terms energy: -158.764052 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -574.334204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.334204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.943376 (E_RNA) where: Base-Base interactions energy: -412.705 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.010 local terms energy: -162.519090 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -568.508370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.508370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.025571 (E_RNA) where: Base-Base interactions energy: -409.650 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.130 local terms energy: -159.245553 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -48.427 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: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -571.878814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.878814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.181639 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.016 local terms energy: -153.090080 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -545.323013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.323013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.629217 (E_RNA) where: Base-Base interactions energy: -405.623 where: short stacking energy: -146.259 Base-Backbone interact. energy: 0.799 local terms energy: -140.805331 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -503.282060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.282060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.651276 (E_RNA) where: Base-Base interactions energy: -367.004 where: short stacking energy: -137.520 Base-Backbone interact. energy: -2.330 local terms energy: -135.317007 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -490.331213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.331213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.818512 (E_RNA) where: Base-Base interactions energy: -358.562 where: short stacking energy: -133.170 Base-Backbone interact. energy: -0.333 local terms energy: -131.924278 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -359.807050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.807050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.009061 (E_RNA) where: Base-Base interactions energy: -260.774 where: short stacking energy: -94.719 Base-Backbone interact. energy: -1.598 local terms energy: -105.637083 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 8.202 (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: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -596.081998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.081998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.372556 (E_RNA) where: Base-Base interactions energy: -438.255 where: short stacking energy: -175.431 Base-Backbone interact. energy: -0.006 local terms energy: -158.111359 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.729 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: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -593.899146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.899146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.115468 (E_RNA) where: Base-Base interactions energy: -438.153 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.001 local terms energy: -156.713388 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -577.920312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.920312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.179812 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.005 local terms energy: -147.744769 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -580.107829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.107829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.397553 (E_RNA) where: Base-Base interactions energy: -425.190 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.242 local terms energy: -156.374180 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -571.510015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.510015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.766375 (E_RNA) where: Base-Base interactions energy: -420.140 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.003 local terms energy: -151.623422 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -568.110390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.110390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.385100 (E_RNA) where: Base-Base interactions energy: -417.256 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.022 local terms energy: -152.030752 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -561.330082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.330082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.627048 (E_RNA) where: Base-Base interactions energy: -408.871 where: short stacking energy: -152.988 Base-Backbone interact. energy: -0.123 local terms energy: -152.633210 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -503.760611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.760611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.930902 (E_RNA) where: Base-Base interactions energy: -376.539 where: short stacking energy: -137.338 Base-Backbone interact. energy: 0.821 local terms energy: -131.764806 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -494.966744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.966744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.269296 (E_RNA) where: Base-Base interactions energy: -374.792 where: short stacking energy: -134.987 Base-Backbone interact. energy: 2.114 local terms energy: -124.591353 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -357.517438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.517438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.723436 (E_RNA) where: Base-Base interactions energy: -270.879 where: short stacking energy: -89.415 Base-Backbone interact. energy: -2.021 local terms energy: -95.823413 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 11.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -605.483165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.483165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.637643 (E_RNA) where: Base-Base interactions energy: -440.318 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.001 local terms energy: -165.318157 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -585.516638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.516638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.130663 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.014 local terms energy: -159.790835 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -49.324 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: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -582.526655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.526655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714848 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.167 local terms energy: -163.286439 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -579.321215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.321215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.884490 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.001 local terms energy: -150.169134 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.314 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: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -575.289396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.289396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.010904 (E_RNA) where: Base-Base interactions energy: -413.206 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.048 local terms energy: -164.018763 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -556.535444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.535444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.451572 (E_RNA) where: Base-Base interactions energy: -399.026 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.212 local terms energy: -158.214274 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -46.548 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: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -549.677986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.677986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.711672 (E_RNA) where: Base-Base interactions energy: -414.856 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.043 local terms energy: -137.403052 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -507.358903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.358903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.510048 (E_RNA) where: Base-Base interactions energy: -381.955 where: short stacking energy: -135.255 Base-Backbone interact. energy: -1.275 local terms energy: -125.774953 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -512.722227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.722227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.345967 (E_RNA) where: Base-Base interactions energy: -386.391 where: short stacking energy: -146.161 Base-Backbone interact. energy: 3.008 local terms energy: -133.285234 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.322 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -347.084925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.084925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.107938 (E_RNA) where: Base-Base interactions energy: -272.048 where: short stacking energy: -96.346 Base-Backbone interact. energy: 5.174 local terms energy: -92.233582 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 12.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -595.535642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.535642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.740681 (E_RNA) where: Base-Base interactions energy: -442.676 where: short stacking energy: -173.154 Base-Backbone interact. energy: -0.002 local terms energy: -153.063085 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -597.368578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.368578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.892931 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.008 local terms energy: -161.856457 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -577.855237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.855237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.232314 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.010 local terms energy: -162.425464 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -592.574127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.574127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.946374 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.414 local terms energy: -165.202562 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -576.273007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.273007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.117020 (E_RNA) where: Base-Base interactions energy: -417.082 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.002 local terms energy: -160.033176 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -50.533 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: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -574.097387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.097387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.327048 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.012 local terms energy: -158.916928 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -509.216925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.216925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.353712 (E_RNA) where: Base-Base interactions energy: -371.435 where: short stacking energy: -139.561 Base-Backbone interact. energy: -0.698 local terms energy: -138.220120 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -545.694515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.694515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.943715 (E_RNA) where: Base-Base interactions energy: -402.163 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.398 local terms energy: -144.335019 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -519.441613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.441613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.930556 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.285 local terms energy: -124.683488 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -44.823 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: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -361.234817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.234817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.729337 (E_RNA) where: Base-Base interactions energy: -275.743 where: short stacking energy: -100.354 Base-Backbone interact. energy: 1.701 local terms energy: -102.687075 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 15.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -597.692509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.692509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.424056 (E_RNA) where: Base-Base interactions energy: -436.237 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.041 local terms energy: -162.145449 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -592.850283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.850283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.149768 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.156 local terms energy: -166.369639 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -48.384 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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -581.860333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.860333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.644995 (E_RNA) where: Base-Base interactions energy: -421.667 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.104 local terms energy: -160.874423 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -576.881519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.881519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.046823 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.002 local terms energy: -155.349086 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -50.510 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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -570.259233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.259233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.344007 (E_RNA) where: Base-Base interactions energy: -416.266 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.004 local terms energy: -154.074030 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -560.298541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.298541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.424941 (E_RNA) where: Base-Base interactions energy: -410.093 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.002 local terms energy: -150.882158 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -511.915522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.915522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.796777 (E_RNA) where: Base-Base interactions energy: -393.180 where: short stacking energy: -143.802 Base-Backbone interact. energy: 0.619 local terms energy: -120.235646 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -534.762345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.762345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.348689 (E_RNA) where: Base-Base interactions energy: -405.369 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.005 local terms energy: -129.973791 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -48.825 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: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -502.230473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.230473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.803799 (E_RNA) where: Base-Base interactions energy: -365.066 where: short stacking energy: -127.915 Base-Backbone interact. energy: -0.254 local terms energy: -137.483814 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -39.800 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: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -358.670483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.670483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.797112 (E_RNA) where: Base-Base interactions energy: -275.266 where: short stacking energy: -88.390 Base-Backbone interact. energy: -0.635 local terms energy: -90.170776 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 7.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -593.704131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.704131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.002684 (E_RNA) where: Base-Base interactions energy: -436.290 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.002 local terms energy: -157.795666 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -592.410217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.410217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.607690 (E_RNA) where: Base-Base interactions energy: -437.728 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.002 local terms energy: -156.040734 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -584.500545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.500545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.814329 (E_RNA) where: Base-Base interactions energy: -416.959 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.576 local terms energy: -167.283680 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -582.138309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.138309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.237966 (E_RNA) where: Base-Base interactions energy: -438.173 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.001 local terms energy: -144.260197 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -579.541393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.541393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.906558 (E_RNA) where: Base-Base interactions energy: -415.247 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.000 local terms energy: -166.223550 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -561.070835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.070835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.339069 (E_RNA) where: Base-Base interactions energy: -415.638 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.004 local terms energy: -145.697328 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -541.902929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.902929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.211697 (E_RNA) where: Base-Base interactions energy: -406.086 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.129 local terms energy: -135.996498 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -510.766865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.766865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.651982 (E_RNA) where: Base-Base interactions energy: -386.241 where: short stacking energy: -144.930 Base-Backbone interact. energy: 1.804 local terms energy: -128.214557 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -497.391633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.391633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.170741 (E_RNA) where: Base-Base interactions energy: -382.219 where: short stacking energy: -140.693 Base-Backbone interact. energy: -0.098 local terms energy: -115.854515 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -341.691139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.691139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.245223 (E_RNA) where: Base-Base interactions energy: -257.001 where: short stacking energy: -97.810 Base-Backbone interact. energy: -0.999 local terms energy: -98.245660 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 14.554 (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: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -596.383514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.383514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.785380 (E_RNA) where: Base-Base interactions energy: -445.013 where: short stacking energy: -172.324 Base-Backbone interact. energy: -0.000 local terms energy: -151.771919 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -51.330 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: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -592.365480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.365480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.673747 (E_RNA) where: Base-Base interactions energy: -435.777 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.002 local terms energy: -157.002796 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -574.032926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.032926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.597907 (E_RNA) where: Base-Base interactions energy: -420.388 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.003 local terms energy: -154.206717 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.154 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: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -584.527770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.527770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.585253 (E_RNA) where: Base-Base interactions energy: -421.019 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.002 local terms energy: -164.612950 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -570.352184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.352184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.543657 (E_RNA) where: Base-Base interactions energy: -418.126 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.017 local terms energy: -152.400894 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -559.058079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.058079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.422674 (E_RNA) where: Base-Base interactions energy: -408.733 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.001 local terms energy: -150.688180 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -47.077 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -542.816352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.816352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.325425 (E_RNA) where: Base-Base interactions energy: -408.455 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.010 local terms energy: -136.621991 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -506.944735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.944735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.421632 (E_RNA) where: Base-Base interactions energy: -380.653 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.269 local terms energy: -126.500440 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -486.984877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.984877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.583425 (E_RNA) where: Base-Base interactions energy: -361.789 where: short stacking energy: -127.712 Base-Backbone interact. energy: 3.574 local terms energy: -131.369249 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 2.599 (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: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -307.352761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.352761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.584446 (E_RNA) where: Base-Base interactions energy: -225.282 where: short stacking energy: -77.844 Base-Backbone interact. energy: 0.391 local terms energy: -96.693383 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 14.232 (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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -609.272325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.272325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.027209 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.006 local terms energy: -171.082728 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -591.205491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.205491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.843165 (E_RNA) where: Base-Base interactions energy: -439.289 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.001 local terms energy: -152.553083 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -593.714106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.714106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.998475 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.002 local terms energy: -167.677476 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -574.049258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.049258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.320568 (E_RNA) where: Base-Base interactions energy: -415.991 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.158 local terms energy: -158.171008 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -571.484280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.484280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.619298 (E_RNA) where: Base-Base interactions energy: -406.474 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.001 local terms energy: -165.144393 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -572.065115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.065115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.141984 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.000 local terms energy: -147.448094 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -51.927 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: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -523.642328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.642328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.512619 (E_RNA) where: Base-Base interactions energy: -386.101 where: short stacking energy: -141.883 Base-Backbone interact. energy: 0.063 local terms energy: -138.475446 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -545.132476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.132476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.843807 (E_RNA) where: Base-Base interactions energy: -402.722 where: short stacking energy: -158.404 Base-Backbone interact. energy: 1.073 local terms energy: -144.194666 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -486.377147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.377147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.759215 (E_RNA) where: Base-Base interactions energy: -366.048 where: short stacking energy: -137.878 Base-Backbone interact. energy: 0.902 local terms energy: -122.613099 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -35.848 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: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -305.371925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.371925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.388424 (E_RNA) where: Base-Base interactions energy: -209.890 where: short stacking energy: -67.712 Base-Backbone interact. energy: -2.192 local terms energy: -107.306658 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 14.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -588.369862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.369862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.658323 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.030 local terms energy: -162.864715 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -600.121387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.121387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.334235 (E_RNA) where: Base-Base interactions energy: -435.297 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.241 local terms energy: -164.857323 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -585.998334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.998334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.491941 (E_RNA) where: Base-Base interactions energy: -429.304 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.002 local terms energy: -157.392192 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -580.893322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.893322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.085293 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.450 local terms energy: -155.281622 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -566.349214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.349214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.754847 (E_RNA) where: Base-Base interactions energy: -422.123 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.947 local terms energy: -143.685047 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -563.869840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.869840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.154199 (E_RNA) where: Base-Base interactions energy: -412.627 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.002 local terms energy: -152.694493 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -529.310540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.310540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.654053 (E_RNA) where: Base-Base interactions energy: -388.677 where: short stacking energy: -141.677 Base-Backbone interact. energy: -0.102 local terms energy: -140.874979 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -544.115589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.115589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.537496 (E_RNA) where: Base-Base interactions energy: -406.360 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.003 local terms energy: -138.968084 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -483.532510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.532510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.373250 (E_RNA) where: Base-Base interactions energy: -359.509 where: short stacking energy: -137.899 Base-Backbone interact. energy: -0.707 local terms energy: -129.157222 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 5.841 (S_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: 333 Temperature: 1.350000 Total energy: -323.369366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.369366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.494655 (E_RNA) where: Base-Base interactions energy: -231.677 where: short stacking energy: -82.777 Base-Backbone interact. energy: 2.263 local terms energy: -102.080436 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -600.802675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.802675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.218368 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.004 local terms energy: -165.330176 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -594.994698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.994698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.796706 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.578 local terms energy: -159.601293 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -587.397094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.397094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.648593 (E_RNA) where: Base-Base interactions energy: -419.894 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.007 local terms energy: -168.095819 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -572.471992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.471992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.737990 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.003 local terms energy: -151.700617 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -50.095 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: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -565.951777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.951777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.232453 (E_RNA) where: Base-Base interactions energy: -417.209 where: short stacking energy: -159.671 Base-Backbone interact. energy: -0.029 local terms energy: -148.994471 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -572.377109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.377109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.756904 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.158 local terms energy: -150.035076 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -536.810201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.810201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.175070 (E_RNA) where: Base-Base interactions energy: -394.703 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.148 local terms energy: -143.324945 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -46.698 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: 334 Temperature: 1.250000 Total energy: -513.204860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.204860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.598178 (E_RNA) where: Base-Base interactions energy: -394.021 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.046 local terms energy: -119.530471 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -487.278379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.278379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.984476 (E_RNA) where: Base-Base interactions energy: -374.924 where: short stacking energy: -140.024 Base-Backbone interact. energy: 1.711 local terms energy: -125.771674 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 11.706 (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: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -272.406860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.406860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.436272 (E_RNA) where: Base-Base interactions energy: -203.823 where: short stacking energy: -63.671 Base-Backbone interact. energy: 0.470 local terms energy: -87.040244 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 16.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -601.848704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.848704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.601607 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.005 local terms energy: -173.083003 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -51.590 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: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -590.070042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.070042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.462264 (E_RNA) where: Base-Base interactions energy: -431.939 where: short stacking energy: -171.946 Base-Backbone interact. energy: -0.090 local terms energy: -158.432933 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -589.955799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.955799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228058 (E_RNA) where: Base-Base interactions energy: -429.058 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.241 local terms energy: -160.928580 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -589.750441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.750441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.994825 (E_RNA) where: Base-Base interactions energy: -439.527 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.575 local terms energy: -152.200439 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -569.707381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.707381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.013480 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.015 local terms energy: -151.720677 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -554.255352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.255352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.530171 (E_RNA) where: Base-Base interactions energy: -422.500 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.023 local terms energy: -132.565409 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -562.327467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.327467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052133 (E_RNA) where: Base-Base interactions energy: -410.482 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.001 local terms energy: -152.568913 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -507.871112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.871112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.942429 (E_RNA) where: Base-Base interactions energy: -379.719 where: short stacking energy: -140.955 Base-Backbone interact. energy: 1.101 local terms energy: -130.648678 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -485.248815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.248815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.482487 (E_RNA) where: Base-Base interactions energy: -377.043 where: short stacking energy: -134.720 Base-Backbone interact. energy: 2.363 local terms energy: -115.802892 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -309.953922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.953922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.850939 (E_RNA) where: Base-Base interactions energy: -228.147 where: short stacking energy: -78.422 Base-Backbone interact. energy: -0.246 local terms energy: -102.695279 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 19.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -599.963165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.963165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.989727 (E_RNA) where: Base-Base interactions energy: -437.676 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.289 local terms energy: -162.025120 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -596.499290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.594071 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.124 local terms energy: -163.521471 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.504 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -586.396650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.396650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.659885 (E_RNA) where: Base-Base interactions energy: -420.973 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.006 local terms energy: -165.741077 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -582.830211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.830211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.088588 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.004 local terms energy: -161.450164 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -555.304371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.304371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.092222 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.585 local terms energy: -149.810687 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -49.352 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: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -561.457151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.457151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.015515 (E_RNA) where: Base-Base interactions energy: -414.166 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.009 local terms energy: -147.841343 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -561.199722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.199722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.588711 (E_RNA) where: Base-Base interactions energy: -414.811 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.576 local terms energy: -146.201609 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -510.749353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.749353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.501707 (E_RNA) where: Base-Base interactions energy: -382.223 where: short stacking energy: -138.831 Base-Backbone interact. energy: -0.118 local terms energy: -129.160176 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -38.710 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: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -489.082413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.082413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.106592 (E_RNA) where: Base-Base interactions energy: -368.926 where: short stacking energy: -139.725 Base-Backbone interact. energy: 3.477 local terms energy: -125.657945 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -320.817181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.817181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.318552 (E_RNA) where: Base-Base interactions energy: -237.866 where: short stacking energy: -76.000 Base-Backbone interact. energy: -0.835 local terms energy: -97.893091 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 15.501 (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: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -599.094879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.277302 (E_RNA) where: Base-Base interactions energy: -439.430 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.124 local terms energy: -160.330007 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -593.236723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.236723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.370301 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -174.295 Base-Backbone interact. energy: -0.001 local terms energy: -159.085464 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -596.547834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.547834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.729567 (E_RNA) where: Base-Base interactions energy: -438.098 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.001 local terms energy: -158.630906 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -45.819 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: 337 Temperature: 1.050000 Total energy: -575.308744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.308744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.984681 (E_RNA) where: Base-Base interactions energy: -417.789 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.020 local terms energy: -159.731611 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -572.154043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.154043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.513191 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.001 local terms energy: -151.988835 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -564.737292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.737292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.916918 (E_RNA) where: Base-Base interactions energy: -414.046 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.001 local terms energy: -150.870277 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -543.277976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.277976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.580205 (E_RNA) where: Base-Base interactions energy: -405.629 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.003 local terms energy: -139.093127 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -501.222469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.222469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.737983 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -136.055 Base-Backbone interact. energy: -0.327 local terms energy: -129.233670 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -509.301533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.301533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.971210 (E_RNA) where: Base-Base interactions energy: -369.437 where: short stacking energy: -141.141 Base-Backbone interact. energy: -0.147 local terms energy: -141.387992 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 1.670 (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: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -308.240320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.240320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.309046 (E_RNA) where: Base-Base interactions energy: -230.554 where: short stacking energy: -74.746 Base-Backbone interact. energy: 0.318 local terms energy: -90.072996 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 12.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -593.165021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.165021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.461320 (E_RNA) where: Base-Base interactions energy: -429.725 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.066 local terms energy: -163.670185 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -592.102552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.102552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.439963 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.215 local terms energy: -156.116825 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -584.155639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.155639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.478204 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.025 local terms energy: -155.957631 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -51.513 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -572.982825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.982825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.489520 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.191 local terms energy: -151.419492 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -50.979 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: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -577.823750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.823750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.327604 (E_RNA) where: Base-Base interactions energy: -418.874 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.002 local terms energy: -159.710181 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -562.851412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.305410 (E_RNA) where: Base-Base interactions energy: -414.485 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.001 local terms energy: -148.819460 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -48.358 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: 338 Temperature: 1.200000 Total energy: -549.202691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.202691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.814220 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.219 local terms energy: -135.229699 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -507.942474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.942474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.629376 (E_RNA) where: Base-Base interactions energy: -382.970 where: short stacking energy: -142.096 Base-Backbone interact. energy: -0.105 local terms energy: -128.554806 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -497.425310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.425310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.038289 (E_RNA) where: Base-Base interactions energy: -378.060 where: short stacking energy: -137.321 Base-Backbone interact. energy: 0.351 local terms energy: -121.819178 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -335.852054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.852054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.979261 (E_RNA) where: Base-Base interactions energy: -249.230 where: short stacking energy: -89.280 Base-Backbone interact. energy: -0.080 local terms energy: -98.671751 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 12.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -597.497001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.497001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.870540 (E_RNA) where: Base-Base interactions energy: -437.075 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.002 local terms energy: -160.793077 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -593.334633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.334633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.880853 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.164 local terms energy: -164.323428 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.700 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: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -579.564045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.564045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.260676 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.001 local terms energy: -162.888413 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -578.340351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.340351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.550870 (E_RNA) where: Base-Base interactions energy: -428.679 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.001 local terms energy: -151.246956 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -559.943341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.943341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.495745 (E_RNA) where: Base-Base interactions energy: -413.281 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.127 local terms energy: -148.053388 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -563.936487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.936487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.468947 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -156.529 Base-Backbone interact. energy: 0.199 local terms energy: -145.454846 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.872 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: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -555.763708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.763708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.229501 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.863 local terms energy: -152.512828 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -499.849211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.849211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.600227 (E_RNA) where: Base-Base interactions energy: -378.421 where: short stacking energy: -140.570 Base-Backbone interact. energy: 5.678 local terms energy: -127.857401 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -503.863008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.863008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.611063 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -143.924 Base-Backbone interact. energy: -0.078 local terms energy: -133.898592 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -361.969352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.969352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.576119 (E_RNA) where: Base-Base interactions energy: -268.386 where: short stacking energy: -99.637 Base-Backbone interact. energy: -0.466 local terms energy: -101.724154 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -598.549013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.549013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866365 (E_RNA) where: Base-Base interactions energy: -433.017 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.002 local terms energy: -165.847339 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -596.096491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.096491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.164120 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -165.577 Base-Backbone interact. energy: 0.030 local terms energy: -170.284411 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -51.368 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -582.514100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.514100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.857006 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.006 local terms energy: -146.730678 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -588.355828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.355828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.470834 (E_RNA) where: Base-Base interactions energy: -421.022 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.001 local terms energy: -167.758839 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -573.491815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.491815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.780199 (E_RNA) where: Base-Base interactions energy: -417.589 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.006 local terms energy: -156.185315 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -555.878948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.878948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.293448 (E_RNA) where: Base-Base interactions energy: -412.922 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.055 local terms energy: -143.315745 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -563.641886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.641886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.903310 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.280 local terms energy: -138.077676 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -513.161959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.161959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.174698 (E_RNA) where: Base-Base interactions energy: -373.000 where: short stacking energy: -135.726 Base-Backbone interact. energy: -0.092 local terms energy: -141.082410 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -501.341347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.341347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.848782 (E_RNA) where: Base-Base interactions energy: -372.947 where: short stacking energy: -132.525 Base-Backbone interact. energy: -0.038 local terms energy: -130.715312 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -383.005491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.005491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.452597 (E_RNA) where: Base-Base interactions energy: -295.647 where: short stacking energy: -102.217 Base-Backbone interact. energy: 1.912 local terms energy: -98.718152 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 9.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -591.238562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.238562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.668837 (E_RNA) where: Base-Base interactions energy: -431.922 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.238 local terms energy: -159.717306 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -593.918794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.918794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.211806 (E_RNA) where: Base-Base interactions energy: -428.835 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.122 local terms energy: -165.255205 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -589.671883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.671883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.939752 (E_RNA) where: Base-Base interactions energy: -431.787 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.691 local terms energy: -157.461796 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -584.054054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.054054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.226896 (E_RNA) where: Base-Base interactions energy: -428.355 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.160 local terms energy: -155.711649 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -570.925015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.925015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.776412 (E_RNA) where: Base-Base interactions energy: -421.316 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.008 local terms energy: -151.006902 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -564.326402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.326402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.462997 (E_RNA) where: Base-Base interactions energy: -422.462 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.254 local terms energy: -141.746742 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -548.510530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.510530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.358872 (E_RNA) where: Base-Base interactions energy: -409.808 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.001 local terms energy: -140.251589 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -501.934292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.934292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.763718 (E_RNA) where: Base-Base interactions energy: -375.797 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.126 local terms energy: -130.377317 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -504.469377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.469377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.774947 (E_RNA) where: Base-Base interactions energy: -383.707 where: short stacking energy: -141.817 Base-Backbone interact. energy: 1.458 local terms energy: -124.526374 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -41.257 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -401.003263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.003263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.165668 (E_RNA) where: Base-Base interactions energy: -293.411 where: short stacking energy: -100.397 Base-Backbone interact. energy: 0.750 local terms energy: -114.504489 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -31.853 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: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -603.125539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.125539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.412412 (E_RNA) where: Base-Base interactions energy: -432.319 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.001 local terms energy: -171.092667 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -590.399607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.399607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.600156 (E_RNA) where: Base-Base interactions energy: -429.861 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.122 local terms energy: -160.893733 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -587.949694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.949694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.137833 (E_RNA) where: Base-Base interactions energy: -420.655 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.280 local terms energy: -167.809087 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -568.405348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.405348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969082 (E_RNA) where: Base-Base interactions energy: -417.138 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.084 local terms energy: -151.746593 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -571.205763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.205763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.175275 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.016 local terms energy: -147.809796 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -552.764141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.764141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.572129 (E_RNA) where: Base-Base interactions energy: -404.383 where: short stacking energy: -151.858 Base-Backbone interact. energy: -0.003 local terms energy: -149.186916 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -45.304 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: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -546.783246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.783246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.505938 (E_RNA) where: Base-Base interactions energy: -405.241 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.042 local terms energy: -144.913365 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -505.577093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.577093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.110080 (E_RNA) where: Base-Base interactions energy: -378.010 where: short stacking energy: -140.954 Base-Backbone interact. energy: -0.150 local terms energy: -129.283303 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -418.983177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.983177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.938731 (E_RNA) where: Base-Base interactions energy: -317.591 where: short stacking energy: -102.453 Base-Backbone interact. energy: 0.074 local terms energy: -107.422171 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -505.865835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.865835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.982912 (E_RNA) where: Base-Base interactions energy: -378.482 where: short stacking energy: -142.061 Base-Backbone interact. energy: 0.009 local terms energy: -128.510761 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -40.010 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: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -599.941053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.941053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.416032 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.245 local terms energy: -174.008829 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -594.219048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.219048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.532091 (E_RNA) where: Base-Base interactions energy: -439.508 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.002 local terms energy: -155.021966 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -582.604469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.604469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.722932 (E_RNA) where: Base-Base interactions energy: -430.786 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.044 local terms energy: -153.404570 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -573.483134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.483134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.674203 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.009 local terms energy: -147.297961 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -50.186 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: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -567.565835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.565835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.882462 (E_RNA) where: Base-Base interactions energy: -421.841 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.001 local terms energy: -146.040408 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -49.131 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: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -554.972777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.972777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.465067 (E_RNA) where: Base-Base interactions energy: -411.764 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.122 local terms energy: -147.170166 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -548.096693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.096693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.163826 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.284 local terms energy: -131.841619 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -496.814446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.814446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.418477 (E_RNA) where: Base-Base interactions energy: -385.783 where: short stacking energy: -142.736 Base-Backbone interact. energy: 4.137 local terms energy: -121.262062 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -399.774702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.774702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.382437 (E_RNA) where: Base-Base interactions energy: -291.200 where: short stacking energy: -103.827 Base-Backbone interact. energy: 0.076 local terms energy: -120.258447 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 11.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -484.473899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.473899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.039426 (E_RNA) where: Base-Base interactions energy: -368.641 where: short stacking energy: -139.223 Base-Backbone interact. energy: 3.061 local terms energy: -119.459198 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -600.572523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.572523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.298539 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.001 local terms energy: -162.647701 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -50.035 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: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -594.290284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.290284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.604362 (E_RNA) where: Base-Base interactions energy: -439.373 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.001 local terms energy: -155.230508 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -49.415 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: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -585.502437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.502437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.986226 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.577 local terms energy: -152.500514 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -578.912739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.912739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.469271 (E_RNA) where: Base-Base interactions energy: -424.195 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.001 local terms energy: -155.272925 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -565.572358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.572358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.146812 (E_RNA) where: Base-Base interactions energy: -414.432 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.416 local terms energy: -151.298488 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -566.593773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.593773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.247191 (E_RNA) where: Base-Base interactions energy: -418.128 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.002 local terms energy: -151.992093 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.874 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -547.691939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.691939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.113785 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.002 local terms energy: -127.528557 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -507.362657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.362657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.505859 (E_RNA) where: Base-Base interactions energy: -375.502 where: short stacking energy: -142.766 Base-Backbone interact. energy: -0.041 local terms energy: -135.461326 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -506.474960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.474960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.116121 (E_RNA) where: Base-Base interactions energy: -371.305 where: short stacking energy: -141.127 Base-Backbone interact. energy: 3.170 local terms energy: -138.981079 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -40.281 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: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -403.130744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.130744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.706512 (E_RNA) where: Base-Base interactions energy: -306.169 where: short stacking energy: -111.870 Base-Backbone interact. energy: 3.266 local terms energy: -108.804160 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -604.263551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.263551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.387893 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.001 local terms energy: -166.875567 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -48.291 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: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -594.874697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.874697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.219743 (E_RNA) where: Base-Base interactions energy: -434.978 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.075 local terms energy: -160.166699 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -48.768 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: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -580.144395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.144395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.297254 (E_RNA) where: Base-Base interactions energy: -427.549 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.059 local terms energy: -155.188708 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -581.050067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.050067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.102850 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.001 local terms energy: -158.803431 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -568.697029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.091587 (E_RNA) where: Base-Base interactions energy: -426.496 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.047 local terms energy: -142.548266 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -564.528105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.528105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.099801 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.003 local terms energy: -150.059089 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -49.111 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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -551.733742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.733742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.297890 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.151 local terms energy: -139.854970 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -510.270456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.270456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.087110 (E_RNA) where: Base-Base interactions energy: -375.915 where: short stacking energy: -143.164 Base-Backbone interact. energy: -1.883 local terms energy: -137.289088 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -490.730880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.730880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.613134 (E_RNA) where: Base-Base interactions energy: -363.414 where: short stacking energy: -136.115 Base-Backbone interact. energy: 1.906 local terms energy: -131.986422 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -422.117506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.117506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.484035 (E_RNA) where: Base-Base interactions energy: -311.647 where: short stacking energy: -112.863 Base-Backbone interact. energy: 0.334 local terms energy: -117.170513 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -600.891892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.891892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.069894 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.001 local terms energy: -164.321091 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -593.334067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.334067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.643172 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.007 local terms energy: -163.922614 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -585.824829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.824829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.385520 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.576 local terms energy: -161.909478 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -575.143230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.143230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.764967 (E_RNA) where: Base-Base interactions energy: -421.203 where: short stacking energy: -158.052 Base-Backbone interact. energy: 0.054 local terms energy: -157.389985 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.774 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -565.723878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.723878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.094353 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.001 local terms energy: -156.334207 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -569.374828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.374828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.509236 (E_RNA) where: Base-Base interactions energy: -417.881 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.004 local terms energy: -152.624653 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -518.027856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.027856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.078675 (E_RNA) where: Base-Base interactions energy: -387.146 where: short stacking energy: -146.845 Base-Backbone interact. energy: 1.133 local terms energy: -137.065336 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 5.051 (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: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -540.416958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.416958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.736083 (E_RNA) where: Base-Base interactions energy: -392.388 where: short stacking energy: -151.948 Base-Backbone interact. energy: -0.003 local terms energy: -149.345012 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.034 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: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -417.441945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.441945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.407318 (E_RNA) where: Base-Base interactions energy: -317.586 where: short stacking energy: -110.512 Base-Backbone interact. energy: -0.199 local terms energy: -104.622079 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -472.979976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.979976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.258527 (E_RNA) where: Base-Base interactions energy: -357.004 where: short stacking energy: -134.147 Base-Backbone interact. energy: 0.742 local terms energy: -118.622140 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -604.316248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.316248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.616220 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.001 local terms energy: -166.948951 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -591.448432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.448432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.673909 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -164.904 Base-Backbone interact. energy: 0.023 local terms energy: -157.029635 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.317 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: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -590.550560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.550560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.550560 (E_RNA) where: Base-Base interactions energy: -436.653 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.001 local terms energy: -153.896613 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -578.829728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.829728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.217389 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.000 local terms energy: -159.408435 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -572.576915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.576915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.488256 (E_RNA) where: Base-Base interactions energy: -421.760 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.282 local terms energy: -152.764832 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -560.105774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.105774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.277707 (E_RNA) where: Base-Base interactions energy: -407.472 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.004 local terms energy: -152.802261 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -496.168466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.168466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.529642 (E_RNA) where: Base-Base interactions energy: -367.048 where: short stacking energy: -133.565 Base-Backbone interact. energy: 0.539 local terms energy: -135.019966 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -34.755 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: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -429.638203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.638203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.884027 (E_RNA) where: Base-Base interactions energy: -313.765 where: short stacking energy: -112.847 Base-Backbone interact. energy: -0.603 local terms energy: -121.516197 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -529.532832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.532832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.948092 (E_RNA) where: Base-Base interactions energy: -399.162 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.298 local terms energy: -130.487869 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -44.603 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: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -488.161290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.161290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.324667 (E_RNA) where: Base-Base interactions energy: -363.131 where: short stacking energy: -134.580 Base-Backbone interact. energy: 0.863 local terms energy: -128.872445 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -596.662058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.662058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.800348 (E_RNA) where: Base-Base interactions energy: -428.312 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.416 local terms energy: -168.072448 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -47.915 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: 348 Temperature: 0.950000 Total energy: -593.506891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.506891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917442 (E_RNA) where: Base-Base interactions energy: -433.698 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.001 local terms energy: -160.218501 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -51.569 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: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -579.585343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.585343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.035397 (E_RNA) where: Base-Base interactions energy: -421.913 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.002 local terms energy: -158.119814 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -586.725724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.725724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.035006 (E_RNA) where: Base-Base interactions energy: -427.266 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.001 local terms energy: -159.767664 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -563.989322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.989322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.351925 (E_RNA) where: Base-Base interactions energy: -417.495 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.042 local terms energy: -147.815480 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -46.598 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: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -567.166020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.166020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.520026 (E_RNA) where: Base-Base interactions energy: -418.341 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.012 local terms energy: -149.167706 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -438.050947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.050947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.339525 (E_RNA) where: Base-Base interactions energy: -328.878 where: short stacking energy: -121.940 Base-Backbone interact. energy: 1.921 local terms energy: -115.381953 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -28.452 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -499.452341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.452341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.223294 (E_RNA) where: Base-Base interactions energy: -373.851 where: short stacking energy: -137.519 Base-Backbone interact. energy: 3.667 local terms energy: -131.039038 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 1.771 (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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -541.329662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.329662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.866320 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.032 local terms energy: -135.144753 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -479.529323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.529323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.556649 (E_RNA) where: Base-Base interactions energy: -368.215 where: short stacking energy: -132.318 Base-Backbone interact. energy: 1.717 local terms energy: -121.370188 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -608.949785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.949785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.161838 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.000 local terms energy: -171.318467 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -591.297417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.297417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.027277 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.001 local terms energy: -163.342761 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -581.834362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.834362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090365 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.001 local terms energy: -158.862590 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -574.676181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.676181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.828706 (E_RNA) where: Base-Base interactions energy: -420.142 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.280 local terms energy: -154.407101 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.338 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: 349 Temperature: 1.100000 Total energy: -575.403997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.403997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.806991 (E_RNA) where: Base-Base interactions energy: -423.100 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.006 local terms energy: -152.700529 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -563.354844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.354844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.735386 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.001 local terms energy: -145.017906 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -456.766897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.766897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.194174 (E_RNA) where: Base-Base interactions energy: -346.082 where: short stacking energy: -130.864 Base-Backbone interact. energy: -0.454 local terms energy: -113.657898 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -550.336292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.336292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.963692 (E_RNA) where: Base-Base interactions energy: -409.031 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.043 local terms energy: -141.889457 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -48.010 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: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -482.266547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.266547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.906541 (E_RNA) where: Base-Base interactions energy: -351.097 where: short stacking energy: -133.596 Base-Backbone interact. energy: 1.631 local terms energy: -136.440465 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 3.640 (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: 349 Temperature: 1.350000 Total energy: -490.670284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.670284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.228798 (E_RNA) where: Base-Base interactions energy: -356.884 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.347 local terms energy: -135.448416 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -599.072070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.072070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.245407 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.000 local terms energy: -163.397378 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -50.488 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: 350 Temperature: 0.950000 Total energy: -598.119742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.119742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.220043 (E_RNA) where: Base-Base interactions energy: -433.907 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.009 local terms energy: -164.304113 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.153 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: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -584.516654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.516654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.892173 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.049 local terms energy: -157.041020 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -569.926696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.926696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.448575 (E_RNA) where: Base-Base interactions energy: -416.773 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.002 local terms energy: -153.673857 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.390 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: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -584.990400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.990400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.423406 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.002 local terms energy: -156.207965 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -571.195765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.195765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.621543 (E_RNA) where: Base-Base interactions energy: -417.992 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.006 local terms energy: -153.623156 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -546.223628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.223628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.561018 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.024 local terms energy: -142.593932 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -444.541047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.541047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.674761 (E_RNA) where: Base-Base interactions energy: -329.225 where: short stacking energy: -117.699 Base-Backbone interact. energy: 0.380 local terms energy: -118.830420 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -22.779 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: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -491.144534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.144534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.026883 (E_RNA) where: Base-Base interactions energy: -363.752 where: short stacking energy: -128.571 Base-Backbone interact. energy: 2.745 local terms energy: -136.995514 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -487.083693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.083693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.328602 (E_RNA) where: Base-Base interactions energy: -367.257 where: short stacking energy: -139.999 Base-Backbone interact. energy: 1.532 local terms energy: -124.603786 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -595.651817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.651817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.767679 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.001 local terms energy: -161.775562 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -593.428687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.428687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.920820 (E_RNA) where: Base-Base interactions energy: -430.106 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.002 local terms energy: -163.813381 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -583.753243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.753243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.286855 (E_RNA) where: Base-Base interactions energy: -420.710 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.001 local terms energy: -163.575428 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -52.031 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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -577.501461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.501461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.195934 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.000 local terms energy: -154.177985 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -558.077606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.077606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.109043 (E_RNA) where: Base-Base interactions energy: -411.409 where: short stacking energy: -152.601 Base-Backbone interact. energy: -0.324 local terms energy: -147.376887 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -571.154069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.154069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.885960 (E_RNA) where: Base-Base interactions energy: -408.294 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.004 local terms energy: -163.587403 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -547.600130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.600130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.099429 (E_RNA) where: Base-Base interactions energy: -408.753 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.002 local terms energy: -139.344142 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -483.618508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.618508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.963509 (E_RNA) where: Base-Base interactions energy: -362.678 where: short stacking energy: -139.014 Base-Backbone interact. energy: -0.162 local terms energy: -123.634678 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -442.777039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.777039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.551957 (E_RNA) where: Base-Base interactions energy: -333.912 where: short stacking energy: -115.249 Base-Backbone interact. energy: 3.770 local terms energy: -116.410700 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -472.994821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.994821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.948069 (E_RNA) where: Base-Base interactions energy: -351.484 where: short stacking energy: -133.848 Base-Backbone interact. energy: 1.314 local terms energy: -126.827127 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -600.319999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.319999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.448369 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.002 local terms energy: -162.380244 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -598.264143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.460255 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.002 local terms energy: -168.553817 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -589.333638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.333638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.543420 (E_RNA) where: Base-Base interactions energy: -423.598 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.002 local terms energy: -166.683307 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -573.796039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.796039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411018 (E_RNA) where: Base-Base interactions energy: -417.318 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.412 local terms energy: -156.681084 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -568.477400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.477400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.636622 (E_RNA) where: Base-Base interactions energy: -422.070 where: short stacking energy: -162.714 Base-Backbone interact. energy: -1.193 local terms energy: -145.373074 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.378 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: 352 Temperature: 1.150000 Total energy: -550.065950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.065950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.057540 (E_RNA) where: Base-Base interactions energy: -407.275 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.045 local terms energy: -144.235749 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -552.644646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.644646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.080583 (E_RNA) where: Base-Base interactions energy: -411.332 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.005 local terms energy: -141.743177 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -493.597595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.597595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.208085 (E_RNA) where: Base-Base interactions energy: -360.436 where: short stacking energy: -130.919 Base-Backbone interact. energy: 5.233 local terms energy: -144.838616 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -492.974633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.974633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.216643 (E_RNA) where: Base-Base interactions energy: -369.263 where: short stacking energy: -138.915 Base-Backbone interact. energy: -0.616 local terms energy: -124.399138 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -420.680853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.680853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.362529 (E_RNA) where: Base-Base interactions energy: -305.041 where: short stacking energy: -103.211 Base-Backbone interact. energy: -0.205 local terms energy: -125.116593 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 9.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -603.305873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.305873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.524935 (E_RNA) where: Base-Base interactions energy: -439.176 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.041 local terms energy: -164.307077 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -593.642969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.642969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.223976 (E_RNA) where: Base-Base interactions energy: -431.997 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.009 local terms energy: -162.218464 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -51.147 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: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -575.431255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.431255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.853523 (E_RNA) where: Base-Base interactions energy: -419.819 where: short stacking energy: -164.170 Base-Backbone interact. energy: 0.961 local terms energy: -156.995253 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -581.512622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.512622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.628722 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.001 local terms energy: -160.016444 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.450 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: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -575.184963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.184963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.066884 (E_RNA) where: Base-Base interactions energy: -417.660 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.075 local terms energy: -158.331099 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -48.336 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -566.209048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.209048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747027 (E_RNA) where: Base-Base interactions energy: -421.861 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.001 local terms energy: -144.885046 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -563.425122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.425122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.614590 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.001 local terms energy: -141.200213 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -490.505875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.505875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.555063 (E_RNA) where: Base-Base interactions energy: -369.347 where: short stacking energy: -128.799 Base-Backbone interact. energy: -0.107 local terms energy: -122.768363 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -487.591099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.591099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.587512 (E_RNA) where: Base-Base interactions energy: -361.772 where: short stacking energy: -130.955 Base-Backbone interact. energy: -1.159 local terms energy: -127.760757 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -379.134913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.134913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.462089 (E_RNA) where: Base-Base interactions energy: -288.956 where: short stacking energy: -92.138 Base-Backbone interact. energy: 1.138 local terms energy: -95.644041 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -23.401 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: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -604.818390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.818390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.958791 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.000 local terms energy: -171.133912 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -593.956515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.956515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051087 (E_RNA) where: Base-Base interactions energy: -435.218 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.006 local terms energy: -158.827160 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -51.099 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: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -578.320651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.320651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.092517 (E_RNA) where: Base-Base interactions energy: -415.445 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.005 local terms energy: -163.642206 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -49.009 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: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -585.492714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.492714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.904664 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.000 local terms energy: -158.147084 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -50.037 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: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -569.246686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.246686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.682871 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.238 local terms energy: -155.553295 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.520 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: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -561.878298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.878298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.307051 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -154.755 Base-Backbone interact. energy: 0.301 local terms energy: -148.381527 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -48.497 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: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -570.436442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.436442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.792942 (E_RNA) where: Base-Base interactions energy: -430.771 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.001 local terms energy: -140.802888 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -495.854909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.854909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.399688 (E_RNA) where: Base-Base interactions energy: -380.325 where: short stacking energy: -133.330 Base-Backbone interact. energy: 0.799 local terms energy: -118.726823 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -492.905594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.905594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.427845 (E_RNA) where: Base-Base interactions energy: -373.891 where: short stacking energy: -144.043 Base-Backbone interact. energy: -0.529 local terms energy: -120.198913 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -393.071095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.071095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.954115 (E_RNA) where: Base-Base interactions energy: -294.482 where: short stacking energy: -109.059 Base-Backbone interact. energy: 0.298 local terms energy: -108.770420 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 9.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -606.212289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.212289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.307828 (E_RNA) where: Base-Base interactions energy: -435.934 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.000 local terms energy: -170.373763 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -591.646715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.646715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.365093 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.438 local terms energy: -168.335082 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -51.096 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -585.423667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.423667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.080383 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.001 local terms energy: -160.346551 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -52.505 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: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -577.761787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.761787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.010557 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.043 local terms energy: -154.741115 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -574.816519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.816519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920159 (E_RNA) where: Base-Base interactions energy: -430.208 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.052 local terms energy: -144.660373 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -567.439256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.439256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.062946 (E_RNA) where: Base-Base interactions energy: -409.484 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.001 local terms energy: -158.578104 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -552.508022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.508022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.054002 (E_RNA) where: Base-Base interactions energy: -414.323 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.003 local terms energy: -140.252914 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -514.357147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.357147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.798583 (E_RNA) where: Base-Base interactions energy: -377.831 where: short stacking energy: -146.962 Base-Backbone interact. energy: 1.385 local terms energy: -138.352696 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -479.198018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.198018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.027332 (E_RNA) where: Base-Base interactions energy: -370.813 where: short stacking energy: -139.976 Base-Backbone interact. energy: -0.175 local terms energy: -112.957551 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -412.227793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.227793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.758146 (E_RNA) where: Base-Base interactions energy: -302.991 where: short stacking energy: -107.646 Base-Backbone interact. energy: 0.017 local terms energy: -115.784500 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 6.530 (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: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -608.693577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.693577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.813942 (E_RNA) where: Base-Base interactions energy: -441.334 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.000 local terms energy: -167.479753 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.909 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: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -587.366486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.366486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.511941 (E_RNA) where: Base-Base interactions energy: -433.013 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.001 local terms energy: -154.496973 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -581.071738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.071738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.330143 (E_RNA) where: Base-Base interactions energy: -424.165 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.001 local terms energy: -157.163757 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -48.067 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: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -589.689484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.689484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.820409 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.001 local terms energy: -164.294524 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -49.623 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: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -574.272936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.272936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.564782 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.001 local terms energy: -151.035603 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -50.462 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -561.077975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.077975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.294675 (E_RNA) where: Base-Base interactions energy: -418.545 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.005 local terms energy: -142.744649 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -560.631878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.631878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.411062 (E_RNA) where: Base-Base interactions energy: -413.755 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.000 local terms energy: -147.656021 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -48.157 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: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -523.168558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.168558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.457690 (E_RNA) where: Base-Base interactions energy: -394.028 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.625 local terms energy: -132.847637 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -489.077626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.077626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.347119 (E_RNA) where: Base-Base interactions energy: -364.209 where: short stacking energy: -132.584 Base-Backbone interact. energy: -2.012 local terms energy: -126.125322 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -395.139806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.139806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.366366 (E_RNA) where: Base-Base interactions energy: -295.194 where: short stacking energy: -101.385 Base-Backbone interact. energy: 0.657 local terms energy: -104.829632 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 4.227 (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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -598.963194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.963194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.255953 (E_RNA) where: Base-Base interactions energy: -444.324 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.001 local terms energy: -154.930940 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -594.214975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.214975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.576020 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.001 local terms energy: -162.388102 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -589.430721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.430721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.699627 (E_RNA) where: Base-Base interactions energy: -439.557 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.001 local terms energy: -150.141414 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -49.228 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: 357 Temperature: 1.050000 Total energy: -580.920486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.920486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.407506 (E_RNA) where: Base-Base interactions energy: -424.969 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.037 local terms energy: -156.401513 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -573.555206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.555206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.796848 (E_RNA) where: Base-Base interactions energy: -414.343 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.336 local terms energy: -159.117450 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -561.916946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.916946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.232960 (E_RNA) where: Base-Base interactions energy: -418.549 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.169 local terms energy: -143.515240 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -47.180 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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -547.116273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.116273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.751639 (E_RNA) where: Base-Base interactions energy: -405.745 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.006 local terms energy: -142.000623 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -497.958663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.958663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.553426 (E_RNA) where: Base-Base interactions energy: -379.496 where: short stacking energy: -139.279 Base-Backbone interact. energy: 1.356 local terms energy: -120.758282 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -512.575958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.575958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.211266 (E_RNA) where: Base-Base interactions energy: -376.644 where: short stacking energy: -145.249 Base-Backbone interact. energy: -0.171 local terms energy: -138.821259 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -407.752457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.752457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.816455 (E_RNA) where: Base-Base interactions energy: -290.243 where: short stacking energy: -97.667 Base-Backbone interact. energy: -0.705 local terms energy: -123.868277 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -595.485196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.485196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.809732 (E_RNA) where: Base-Base interactions energy: -430.942 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.001 local terms energy: -164.866098 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -586.524539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.524539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.702383 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.000 local terms energy: -155.611090 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -598.869509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.869509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.274809 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.001 local terms energy: -164.020220 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.785 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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -594.434991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.434991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.684378 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.000 local terms energy: -157.202415 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -576.224628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.224628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.653500 (E_RNA) where: Base-Base interactions energy: -420.696 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.000 local terms energy: -155.957016 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -563.885036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.885036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.423080 (E_RNA) where: Base-Base interactions energy: -412.933 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.001 local terms energy: -151.489391 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -547.358981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.358981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.805946 (E_RNA) where: Base-Base interactions energy: -397.540 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.001 local terms energy: -150.264676 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -521.169424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.169424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.592664 (E_RNA) where: Base-Base interactions energy: -381.386 where: short stacking energy: -140.509 Base-Backbone interact. energy: 0.822 local terms energy: -141.430057 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -488.049455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.049455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.092726 (E_RNA) where: Base-Base interactions energy: -365.001 where: short stacking energy: -133.657 Base-Backbone interact. energy: -0.535 local terms energy: -124.556880 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -38.960 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -410.091887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.091887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.572642 (E_RNA) where: Base-Base interactions energy: -312.527 where: short stacking energy: -115.426 Base-Backbone interact. energy: 1.603 local terms energy: -104.648678 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -4.517 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -594.411445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.411445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.527196 (E_RNA) where: Base-Base interactions energy: -428.228 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.321 local terms energy: -165.977314 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -49.215 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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -593.387758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.387758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.648621 (E_RNA) where: Base-Base interactions energy: -437.591 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.437 local terms energy: -155.620291 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -585.792573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.792573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.536513 (E_RNA) where: Base-Base interactions energy: -422.481 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.001 local terms energy: -164.054668 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -52.159 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: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -588.568790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.568790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.097922 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.631 local terms energy: -158.967777 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -580.627146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.627146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.941788 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.000 local terms energy: -154.186040 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -555.247253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.247253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.502056 (E_RNA) where: Base-Base interactions energy: -415.173 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.166 local terms energy: -140.163141 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -553.839848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.839848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.599289 (E_RNA) where: Base-Base interactions energy: -401.322 where: short stacking energy: -153.816 Base-Backbone interact. energy: -0.000 local terms energy: -153.277244 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -45.872 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: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -513.476802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.476802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.174480 (E_RNA) where: Base-Base interactions energy: -388.797 where: short stacking energy: -141.507 Base-Backbone interact. energy: -0.217 local terms energy: -125.159618 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -504.588580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.588580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.989671 (E_RNA) where: Base-Base interactions energy: -379.472 where: short stacking energy: -130.187 Base-Backbone interact. energy: 0.439 local terms energy: -126.957248 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -38.349 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: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -391.292980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.292980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.133213 (E_RNA) where: Base-Base interactions energy: -296.565 where: short stacking energy: -104.708 Base-Backbone interact. energy: 0.478 local terms energy: -101.045625 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 5.840 (S_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: 360 Temperature: 0.900000 Total energy: -600.006609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.006609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.334576 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.000 local terms energy: -164.271568 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -48.344 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: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -601.856103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.856103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.907983 (E_RNA) where: Base-Base interactions energy: -438.592 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.279 local terms energy: -163.036939 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -591.225983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.225983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.841113 (E_RNA) where: Base-Base interactions energy: -429.982 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.000 local terms energy: -162.322829 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -573.579129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.579129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.789643 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.002 local terms energy: -160.491685 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -574.770254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.770254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.541740 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.007 local terms energy: -149.890613 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -49.956 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: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -565.513233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.513233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.753120 (E_RNA) where: Base-Base interactions energy: -423.910 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.003 local terms energy: -141.839940 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -525.268669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.268669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.730318 (E_RNA) where: Base-Base interactions energy: -378.849 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.053 local terms energy: -146.828532 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -552.960669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.960669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.749455 (E_RNA) where: Base-Base interactions energy: -407.098 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.002 local terms energy: -146.649485 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.256 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: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -508.326111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.326111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.488606 (E_RNA) where: Base-Base interactions energy: -381.460 where: short stacking energy: -143.376 Base-Backbone interact. energy: -1.580 local terms energy: -128.448162 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 3.162 (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: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -417.793241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.793241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.533877 (E_RNA) where: Base-Base interactions energy: -320.175 where: short stacking energy: -119.783 Base-Backbone interact. energy: -0.513 local terms energy: -103.846196 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 6.741 (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: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -605.711016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.711016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.033803 (E_RNA) where: Base-Base interactions energy: -442.964 where: short stacking energy: -172.770 Base-Backbone interact. energy: -0.002 local terms energy: -163.067784 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -49.271 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -581.843533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.843533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.922970 (E_RNA) where: Base-Base interactions energy: -433.442 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.001 local terms energy: -148.479974 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -591.665486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.665486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.897773 (E_RNA) where: Base-Base interactions energy: -426.884 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.008 local terms energy: -165.006212 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -586.855621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.855621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.055226 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.005 local terms energy: -157.568022 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -572.746375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.746375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873096 (E_RNA) where: Base-Base interactions energy: -422.686 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.339 local terms energy: -149.848281 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -577.811754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.811754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.340087 (E_RNA) where: Base-Base interactions energy: -415.291 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.000 local terms energy: -163.049149 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -522.564487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.564487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.278786 (E_RNA) where: Base-Base interactions energy: -398.674 where: short stacking energy: -152.467 Base-Backbone interact. energy: 0.952 local terms energy: -128.070328 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -559.494899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.494899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.800469 (E_RNA) where: Base-Base interactions energy: -410.656 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.004 local terms energy: -149.140692 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -47.176 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: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -486.014769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.014769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.396493 (E_RNA) where: Base-Base interactions energy: -364.708 where: short stacking energy: -136.435 Base-Backbone interact. energy: -0.551 local terms energy: -127.137210 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 6.382 (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: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -420.587855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.587855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.667885 (E_RNA) where: Base-Base interactions energy: -312.940 where: short stacking energy: -103.321 Base-Backbone interact. energy: -0.443 local terms energy: -109.284888 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 2.080 (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: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -598.172821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.172821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.448063 (E_RNA) where: Base-Base interactions energy: -431.619 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.001 local terms energy: -166.828400 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -603.345261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.345261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.943612 (E_RNA) where: Base-Base interactions energy: -436.080 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.004 local terms energy: -167.859789 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -51.143 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -585.265146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.265146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.742576 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.001 local terms energy: -161.280158 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -587.735878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.735878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.110297 (E_RNA) where: Base-Base interactions energy: -425.890 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.280 local terms energy: -161.940455 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -51.945 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: 362 Temperature: 1.100000 Total energy: -584.233107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.233107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.524798 (E_RNA) where: Base-Base interactions energy: -424.620 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.001 local terms energy: -159.903646 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -571.062368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.062368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.348179 (E_RNA) where: Base-Base interactions energy: -420.884 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.021 local terms energy: -150.443505 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -555.573216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.573216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148935 (E_RNA) where: Base-Base interactions energy: -406.170 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.318 local terms energy: -149.661147 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -520.634672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.634672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.555366 (E_RNA) where: Base-Base interactions energy: -387.520 where: short stacking energy: -146.101 Base-Backbone interact. energy: 1.481 local terms energy: -135.516155 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -430.059446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.059446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.984687 (E_RNA) where: Base-Base interactions energy: -335.874 where: short stacking energy: -116.523 Base-Backbone interact. energy: 2.346 local terms energy: -101.456643 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -465.118785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.118785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.432095 (E_RNA) where: Base-Base interactions energy: -339.844 where: short stacking energy: -127.574 Base-Backbone interact. energy: -0.243 local terms energy: -129.345628 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 4.313 (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: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -600.941804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.941804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.430460 (E_RNA) where: Base-Base interactions energy: -440.350 where: short stacking energy: -173.666 Base-Backbone interact. energy: -0.001 local terms energy: -161.079460 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -49.855 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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -596.841052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.841052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.106018 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.001 local terms energy: -162.300888 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.367 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: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -587.072352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.072352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.423936 (E_RNA) where: Base-Base interactions energy: -428.850 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.575 local terms energy: -157.999269 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -583.803988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.803988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.949828 (E_RNA) where: Base-Base interactions energy: -429.704 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.001 local terms energy: -154.244525 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -577.509760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.509760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.052795 (E_RNA) where: Base-Base interactions energy: -414.995 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.042 local terms energy: -163.015813 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -545.981395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.981395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.391581 (E_RNA) where: Base-Base interactions energy: -394.484 where: short stacking energy: -147.414 Base-Backbone interact. energy: -0.123 local terms energy: -151.784740 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -47.644 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: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -550.290119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.290119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.414146 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.255 local terms energy: -141.954677 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -528.058195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.058195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.056541 (E_RNA) where: Base-Base interactions energy: -380.395 where: short stacking energy: -148.429 Base-Backbone interact. energy: 1.139 local terms energy: -150.799584 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -436.932377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.932377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.592369 (E_RNA) where: Base-Base interactions energy: -322.794 where: short stacking energy: -113.234 Base-Backbone interact. energy: 0.688 local terms energy: -122.486545 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -26.954 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -446.041915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.041915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.395803 (E_RNA) where: Base-Base interactions energy: -335.978 where: short stacking energy: -122.991 Base-Backbone interact. energy: -1.188 local terms energy: -112.994151 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -598.220379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.220379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.368414 (E_RNA) where: Base-Base interactions energy: -426.814 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.127 local terms energy: -171.427882 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -580.584586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.584586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.002623 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.239 local terms energy: -155.047896 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.965 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: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -589.274978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.274978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.660172 (E_RNA) where: Base-Base interactions energy: -436.930 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.575 local terms energy: -152.155677 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -48.611 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: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -578.551032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.551032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.999640 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.020 local terms energy: -164.126019 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.015 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: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -558.832279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.832279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.369381 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.101 local terms energy: -144.561750 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -567.460730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.460730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.753940 (E_RNA) where: Base-Base interactions energy: -413.967 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.006 local terms energy: -153.780758 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -550.321177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.321177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.756454 (E_RNA) where: Base-Base interactions energy: -408.704 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.127 local terms energy: -143.186692 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -517.118754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.118754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.858208 (E_RNA) where: Base-Base interactions energy: -380.534 where: short stacking energy: -143.513 Base-Backbone interact. energy: 0.203 local terms energy: -137.916099 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -469.251939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.251939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.505564 (E_RNA) where: Base-Base interactions energy: -354.605 where: short stacking energy: -132.449 Base-Backbone interact. energy: 2.267 local terms energy: -118.292344 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -408.310946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.310946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.741454 (E_RNA) where: Base-Base interactions energy: -307.687 where: short stacking energy: -111.628 Base-Backbone interact. energy: 0.836 local terms energy: -105.890344 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -597.908251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.908251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.047906 (E_RNA) where: Base-Base interactions energy: -435.945 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.002 local terms energy: -162.734004 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -586.377128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.377128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.451813 (E_RNA) where: Base-Base interactions energy: -439.966 where: short stacking energy: -171.157 Base-Backbone interact. energy: -0.001 local terms energy: -146.570672 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.075 (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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -584.662153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.662153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.016523 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.122 local terms energy: -150.664789 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -47.547 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: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -576.597629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.597629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.883184 (E_RNA) where: Base-Base interactions energy: -426.159 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.128 local terms energy: -150.596283 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -47.786 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: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -573.440859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.440859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.113166 (E_RNA) where: Base-Base interactions energy: -417.438 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.168 local terms energy: -156.506907 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.062 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: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -575.740910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.740910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.886610 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.002 local terms energy: -147.062723 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -557.363747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.363747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.903665 (E_RNA) where: Base-Base interactions energy: -414.430 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.006 local terms energy: -143.466887 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -514.329504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.329504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.370924 (E_RNA) where: Base-Base interactions energy: -383.443 where: short stacking energy: -146.111 Base-Backbone interact. energy: -0.084 local terms energy: -131.843435 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -480.747950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.747950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.000058 (E_RNA) where: Base-Base interactions energy: -346.238 where: short stacking energy: -125.363 Base-Backbone interact. energy: -1.322 local terms energy: -137.440451 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -420.769653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.769653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.850685 (E_RNA) where: Base-Base interactions energy: -325.772 where: short stacking energy: -121.064 Base-Backbone interact. energy: -0.102 local terms energy: -100.976495 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -597.554304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.554304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.876990 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -171.198 Base-Backbone interact. energy: -0.001 local terms energy: -158.507118 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -590.438261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.438261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.797846 (E_RNA) where: Base-Base interactions energy: -429.678 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.003 local terms energy: -161.115989 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -48.947 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: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -580.151552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.151552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.322935 (E_RNA) where: Base-Base interactions energy: -425.621 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.006 local terms energy: -154.695711 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -577.184754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.184754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.678912 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.574 local terms energy: -149.631440 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -574.170182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.170182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517646 (E_RNA) where: Base-Base interactions energy: -426.935 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.003 local terms energy: -147.580138 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -46.819 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: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -561.932310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.932310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.358085 (E_RNA) where: Base-Base interactions energy: -419.590 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.124 local terms energy: -143.644377 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -50.155 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: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -559.933626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.933626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.402709 (E_RNA) where: Base-Base interactions energy: -406.705 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.005 local terms energy: -153.692579 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -513.432288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.432288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.045383 (E_RNA) where: Base-Base interactions energy: -393.832 where: short stacking energy: -156.213 Base-Backbone interact. energy: 3.102 local terms energy: -123.315031 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -493.610342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.610342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.438512 (E_RNA) where: Base-Base interactions energy: -365.748 where: short stacking energy: -131.300 Base-Backbone interact. energy: -1.226 local terms energy: -131.464584 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -419.631290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.631290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.880454 (E_RNA) where: Base-Base interactions energy: -317.239 where: short stacking energy: -107.045 Base-Backbone interact. energy: 4.795 local terms energy: -110.436718 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 3.249 (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: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -598.174342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.174342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.398905 (E_RNA) where: Base-Base interactions energy: -434.238 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.001 local terms energy: -165.699698 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -589.482968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.482968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.555164 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.157 local terms energy: -159.981190 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -580.751332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.751332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.988994 (E_RNA) where: Base-Base interactions energy: -430.765 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.001 local terms energy: -150.223213 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -47.127 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: 367 Temperature: 1.050000 Total energy: -574.304668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.304668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.712450 (E_RNA) where: Base-Base interactions energy: -422.251 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.158 local terms energy: -152.303447 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.511 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -569.117916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.117916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.351361 (E_RNA) where: Base-Base interactions energy: -414.182 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.002 local terms energy: -155.167282 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -560.171041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.171041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.515469 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.004 local terms energy: -142.068731 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -45.544 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: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -561.559885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.559885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.825015 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.001 local terms energy: -149.165430 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -505.114906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.114906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.709589 (E_RNA) where: Base-Base interactions energy: -378.209 where: short stacking energy: -137.248 Base-Backbone interact. energy: -0.809 local terms energy: -130.690930 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -504.403982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.403982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.510327 (E_RNA) where: Base-Base interactions energy: -373.183 where: short stacking energy: -143.906 Base-Backbone interact. energy: 1.570 local terms energy: -133.897059 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -423.526792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.526792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.761609 (E_RNA) where: Base-Base interactions energy: -313.617 where: short stacking energy: -116.545 Base-Backbone interact. energy: 4.190 local terms energy: -117.334516 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -598.649439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.649439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.061328 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.000 local terms energy: -165.935147 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -601.210958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.210958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.266808 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.049 local terms energy: -160.955547 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -50.758 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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -580.703987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.703987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.486347 (E_RNA) where: Base-Base interactions energy: -426.201 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.380 local terms energy: -154.904899 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -49.682 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: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -574.738158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.738158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.241224 (E_RNA) where: Base-Base interactions energy: -418.184 where: short stacking energy: -164.571 Base-Backbone interact. energy: 0.276 local terms energy: -157.333022 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -561.448009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.448009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.226339 (E_RNA) where: Base-Base interactions energy: -409.756 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.060 local terms energy: -152.410675 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.477 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: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -572.489618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.489618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.754958 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.002 local terms energy: -144.257452 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -515.632394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.632394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.257769 (E_RNA) where: Base-Base interactions energy: -376.670 where: short stacking energy: -136.086 Base-Backbone interact. energy: 1.217 local terms energy: -143.804921 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -557.095102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.095102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.893925 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.006 local terms energy: -147.745851 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -496.553820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.553820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.989172 (E_RNA) where: Base-Base interactions energy: -364.864 where: short stacking energy: -128.316 Base-Backbone interact. energy: -0.591 local terms energy: -132.533490 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -426.852247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.852247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.048358 (E_RNA) where: Base-Base interactions energy: -322.418 where: short stacking energy: -117.186 Base-Backbone interact. energy: 1.926 local terms energy: -112.556711 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -598.703846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.703846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.885879 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.001 local terms energy: -171.892992 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -587.121211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.121211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530400 (E_RNA) where: Base-Base interactions energy: -432.726 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.506 local terms energy: -154.298880 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -589.496614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.496614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.793173 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.011 local terms energy: -160.585203 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.107 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: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -577.220500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.220500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.789165 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.239 local terms energy: -155.887512 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -567.432453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.432453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.124981 (E_RNA) where: Base-Base interactions energy: -416.007 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.066 local terms energy: -152.051566 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -47.132 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: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -509.306792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.306792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.998966 (E_RNA) where: Base-Base interactions energy: -380.938 where: short stacking energy: -135.641 Base-Backbone interact. energy: 1.158 local terms energy: -134.219786 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -554.084566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.084566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.849233 (E_RNA) where: Base-Base interactions energy: -413.829 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.044 local terms energy: -140.976094 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -557.124333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.124333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.945881 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.001 local terms energy: -153.257669 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -502.614790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.614790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.258370 (E_RNA) where: Base-Base interactions energy: -385.054 where: short stacking energy: -143.809 Base-Backbone interact. energy: -0.023 local terms energy: -118.887030 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -407.365046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.365046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.982284 (E_RNA) where: Base-Base interactions energy: -304.410 where: short stacking energy: -106.413 Base-Backbone interact. energy: 1.590 local terms energy: -110.250172 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -595.993850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.993850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.090973 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.001 local terms energy: -156.791165 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -591.383842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.383842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.651814 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.176 local terms energy: -165.518157 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -601.602252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.602252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.692309 (E_RNA) where: Base-Base interactions energy: -445.547 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.001 local terms energy: -156.143642 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -582.033433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.033433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349168 (E_RNA) where: Base-Base interactions energy: -424.546 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.576 local terms energy: -157.227742 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -563.782514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.782514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.830694 (E_RNA) where: Base-Base interactions energy: -416.041 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.091 local terms energy: -147.698164 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -509.908080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.908080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.662750 (E_RNA) where: Base-Base interactions energy: -371.936 where: short stacking energy: -141.113 Base-Backbone interact. energy: 3.137 local terms energy: -141.864161 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -548.251371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.251371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.537497 (E_RNA) where: Base-Base interactions energy: -402.709 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.126 local terms energy: -146.907929 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -542.168843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.168843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.800476 (E_RNA) where: Base-Base interactions energy: -399.755 where: short stacking energy: -152.137 Base-Backbone interact. energy: -0.033 local terms energy: -143.012033 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -502.416046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.416046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.300986 (E_RNA) where: Base-Base interactions energy: -385.242 where: short stacking energy: -148.519 Base-Backbone interact. energy: 5.163 local terms energy: -123.221970 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -40.034 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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -407.214253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.214253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.464466 (E_RNA) where: Base-Base interactions energy: -299.075 where: short stacking energy: -109.888 Base-Backbone interact. energy: -0.301 local terms energy: -119.351322 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -595.167327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.167327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.240648 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.222 local terms energy: -169.913137 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.304 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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -585.850614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.850614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.120425 (E_RNA) where: Base-Base interactions energy: -432.641 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.002 local terms energy: -153.477859 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -50.727 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: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -585.912615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.912615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.449857 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.574 local terms energy: -161.975770 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -587.111570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.628599 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.641 local terms energy: -159.372616 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -559.444875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.444875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.919870 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.002 local terms energy: -134.453498 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -47.245 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: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -575.881384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.881384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159104 (E_RNA) where: Base-Base interactions energy: -423.510 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.001 local terms energy: -152.649049 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -505.546674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.546674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.470319 (E_RNA) where: Base-Base interactions energy: -377.018 where: short stacking energy: -139.476 Base-Backbone interact. energy: -0.306 local terms energy: -134.146203 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -540.301138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.301138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.337677 (E_RNA) where: Base-Base interactions energy: -399.276 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.008 local terms energy: -141.052934 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -499.115020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.115020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.385334 (E_RNA) where: Base-Base interactions energy: -379.710 where: short stacking energy: -132.779 Base-Backbone interact. energy: 1.790 local terms energy: -122.465185 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -365.309734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.309734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.012008 (E_RNA) where: Base-Base interactions energy: -277.811 where: short stacking energy: -97.326 Base-Backbone interact. energy: 2.300 local terms energy: -107.381965 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 14.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.880 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -589.423236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.423236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.016032 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.001 local terms energy: -167.851168 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -595.012484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.012484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.245745 (E_RNA) where: Base-Base interactions energy: -431.801 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.002 local terms energy: -163.443472 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -588.656689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.656689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.081140 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.043 local terms energy: -163.572538 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -51.698 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: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -579.578728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.578728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.849186 (E_RNA) where: Base-Base interactions energy: -427.096 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.000 local terms energy: -153.529388 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.270 (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: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -587.220388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.220388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556012 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.003 local terms energy: -161.226382 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -47.564 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: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -556.323828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.323828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.672152 (E_RNA) where: Base-Base interactions energy: -418.276 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.000 local terms energy: -138.396299 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -550.267349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.267349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.693137 (E_RNA) where: Base-Base interactions energy: -414.505 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.008 local terms energy: -136.180585 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -486.645037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.645037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.963982 (E_RNA) where: Base-Base interactions energy: -344.156 where: short stacking energy: -127.669 Base-Backbone interact. energy: 1.666 local terms energy: -145.473850 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -39.138 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: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -491.020557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.020557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.621166 (E_RNA) where: Base-Base interactions energy: -382.098 where: short stacking energy: -137.538 Base-Backbone interact. energy: -0.027 local terms energy: -109.496212 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -41.136 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: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -391.222486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.222486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.906317 (E_RNA) where: Base-Base interactions energy: -281.356 where: short stacking energy: -98.067 Base-Backbone interact. energy: -1.110 local terms energy: -116.441052 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 7.684 (S_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: 373 Temperature: 0.900000 Total energy: -598.162154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.162154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.405197 (E_RNA) where: Base-Base interactions energy: -438.640 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.001 local terms energy: -159.764511 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -614.801008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.801008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.005148 (E_RNA) where: Base-Base interactions energy: -444.332 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.003 local terms energy: -170.669546 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -50.566 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: 373 Temperature: 1.000000 Total energy: -584.607918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.607918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.627865 (E_RNA) where: Base-Base interactions energy: -429.324 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.022 local terms energy: -155.281989 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -579.335129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.335129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.749890 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.089 local terms energy: -146.731622 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -572.500500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.500500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.897868 (E_RNA) where: Base-Base interactions energy: -413.856 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.000 local terms energy: -159.041811 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -48.225 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: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -580.276580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.276580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.833156 (E_RNA) where: Base-Base interactions energy: -418.530 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.001 local terms energy: -162.302706 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.886 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: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -560.801794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.801794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.292140 (E_RNA) where: Base-Base interactions energy: -417.681 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.003 local terms energy: -143.607990 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -494.201579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.201579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.403567 (E_RNA) where: Base-Base interactions energy: -375.903 where: short stacking energy: -138.125 Base-Backbone interact. energy: -0.004 local terms energy: -118.496812 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -37.622 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: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -488.383365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.383365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.811086 (E_RNA) where: Base-Base interactions energy: -364.892 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.511 local terms energy: -124.409040 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -390.563151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.563151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.693479 (E_RNA) where: Base-Base interactions energy: -293.184 where: short stacking energy: -88.483 Base-Backbone interact. energy: -0.603 local terms energy: -102.950183 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -595.336303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.336303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.587401 (E_RNA) where: Base-Base interactions energy: -428.980 where: short stacking energy: -172.698 Base-Backbone interact. energy: -0.218 local terms energy: -166.389854 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -51.128 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: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -607.605070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.605070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.286520 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -172.880 Base-Backbone interact. energy: -0.041 local terms energy: -169.031241 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -588.201655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.201655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.784918 (E_RNA) where: Base-Base interactions energy: -433.633 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.576 local terms energy: -154.576192 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -48.041 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: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -583.868752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.868752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.098499 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.005 local terms energy: -154.750962 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -569.030047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.030047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.933580 (E_RNA) where: Base-Base interactions energy: -410.706 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.045 local terms energy: -159.182048 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.904 (S_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: 374 Temperature: 1.150000 Total energy: -575.695090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.695090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.373631 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.049 local terms energy: -157.341178 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -48.519 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: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -553.049324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.049324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.541298 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.008 local terms energy: -142.910149 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -47.625 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: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -480.855105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.855105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.145521 (E_RNA) where: Base-Base interactions energy: -360.538 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.067 local terms energy: -128.540537 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -40.290 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: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -479.953349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.953349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.888794 (E_RNA) where: Base-Base interactions energy: -357.082 where: short stacking energy: -134.832 Base-Backbone interact. energy: 5.964 local terms energy: -129.771002 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -39.451 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -382.658352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.658352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.973934 (E_RNA) where: Base-Base interactions energy: -285.176 where: short stacking energy: -103.129 Base-Backbone interact. energy: -0.248 local terms energy: -101.991046 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -590.345899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.345899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.653165 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.001 local terms energy: -162.134709 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -49.627 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: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -593.660276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.660276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.743776 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.241 local terms energy: -157.816067 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -589.707546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.707546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.756988 (E_RNA) where: Base-Base interactions energy: -426.475 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.001 local terms energy: -163.281341 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -584.438218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.438218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.596357 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.576 local terms energy: -154.707207 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -48.259 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: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -570.986219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.986219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.356593 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.011 local terms energy: -140.138085 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -571.609522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.609522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.338082 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.418 local terms energy: -149.591417 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -48.055 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -558.211513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.211513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.033738 (E_RNA) where: Base-Base interactions energy: -414.018 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.289 local terms energy: -146.299760 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -491.344898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.344898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.368292 (E_RNA) where: Base-Base interactions energy: -372.396 where: short stacking energy: -132.650 Base-Backbone interact. energy: 1.492 local terms energy: -126.463916 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -489.027843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.027843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.269532 (E_RNA) where: Base-Base interactions energy: -378.450 where: short stacking energy: -139.013 Base-Backbone interact. energy: -0.016 local terms energy: -112.803131 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -401.592773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.592773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.294547 (E_RNA) where: Base-Base interactions energy: -292.426 where: short stacking energy: -93.878 Base-Backbone interact. energy: 0.363 local terms energy: -115.231236 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 5.702 (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: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -598.178770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.178770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.431392 (E_RNA) where: Base-Base interactions energy: -438.228 where: short stacking energy: -175.953 Base-Backbone interact. energy: -0.007 local terms energy: -160.197098 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -582.589141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.589141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332914 (E_RNA) where: Base-Base interactions energy: -424.774 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.001 local terms energy: -158.557167 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.421 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: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -585.614741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.614741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.042629 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.239 local terms energy: -158.358351 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -46.771 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: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -574.060969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.060969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.233296 (E_RNA) where: Base-Base interactions energy: -411.059 where: short stacking energy: -160.128 Base-Backbone interact. energy: 0.107 local terms energy: -163.281505 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -579.990100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.200639 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.000 local terms energy: -159.686844 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -575.515600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.515600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.841050 (E_RNA) where: Base-Base interactions energy: -425.261 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.003 local terms energy: -150.576398 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -560.510559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.510559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.061822 (E_RNA) where: Base-Base interactions energy: -412.111 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.003 local terms energy: -148.947984 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -486.663140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.663140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.975354 (E_RNA) where: Base-Base interactions energy: -357.278 where: short stacking energy: -134.258 Base-Backbone interact. energy: -1.548 local terms energy: -133.148821 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 5.312 (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: 376 Temperature: 1.300000 Total energy: -481.188578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.188578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.577124 (E_RNA) where: Base-Base interactions energy: -361.994 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.006 local terms energy: -121.993009 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -484.447627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.447627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.626761 (E_RNA) where: Base-Base interactions energy: -370.337 where: short stacking energy: -134.921 Base-Backbone interact. energy: -0.675 local terms energy: -114.614462 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -598.852684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.852684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.078743 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.007 local terms energy: -169.686360 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -593.245402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.245402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617345 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.000 local terms energy: -165.038038 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -586.112074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.112074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.615909 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.456 local terms energy: -158.463778 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -47.293 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: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -581.470808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.815242 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.251 local terms energy: -155.930215 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -569.276331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.276331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.039950 (E_RNA) where: Base-Base interactions energy: -411.301 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.001 local terms energy: -158.737309 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -46.987 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: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -567.712623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.712623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.005135 (E_RNA) where: Base-Base interactions energy: -415.485 where: short stacking energy: -153.700 Base-Backbone interact. energy: 0.065 local terms energy: -152.584420 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -550.279126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.279126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.712459 (E_RNA) where: Base-Base interactions energy: -407.836 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.397 local terms energy: -142.479789 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -477.023834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.023834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.774065 (E_RNA) where: Base-Base interactions energy: -352.269 where: short stacking energy: -133.833 Base-Backbone interact. energy: -1.597 local terms energy: -126.908712 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -478.113864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.113864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.750210 (E_RNA) where: Base-Base interactions energy: -368.008 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.089 local terms energy: -117.116359 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -485.872758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.872758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.877447 (E_RNA) where: Base-Base interactions energy: -364.601 where: short stacking energy: -134.430 Base-Backbone interact. energy: -0.283 local terms energy: -121.993710 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -597.437912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.437912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.571903 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.000 local terms energy: -161.850187 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -594.424746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.424746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.711690 (E_RNA) where: Base-Base interactions energy: -442.122 where: short stacking energy: -173.719 Base-Backbone interact. energy: -0.002 local terms energy: -152.586934 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -581.227077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.227077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.374990 (E_RNA) where: Base-Base interactions energy: -429.779 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.003 local terms energy: -151.593477 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -47.174 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: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -580.565652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.565652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.961044 (E_RNA) where: Base-Base interactions energy: -433.829 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.013 local terms energy: -147.118950 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -47.815 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: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -574.990614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.990614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.597623 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.001 local terms energy: -146.194743 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.203 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: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -562.198328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.198328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.273648 (E_RNA) where: Base-Base interactions energy: -409.874 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.486 local terms energy: -151.913900 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -48.683 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: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -562.749127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.749127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.863763 (E_RNA) where: Base-Base interactions energy: -414.216 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.001 local terms energy: -148.647339 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -470.129860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.129860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.994427 (E_RNA) where: Base-Base interactions energy: -345.634 where: short stacking energy: -125.660 Base-Backbone interact. energy: -0.022 local terms energy: -132.211118 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -492.506219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.506219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.550057 (E_RNA) where: Base-Base interactions energy: -369.978 where: short stacking energy: -130.952 Base-Backbone interact. energy: -0.249 local terms energy: -125.367653 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -470.028812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.028812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.243407 (E_RNA) where: Base-Base interactions energy: -356.851 where: short stacking energy: -139.275 Base-Backbone interact. energy: -0.083 local terms energy: -116.608847 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -603.874791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.874791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.224974 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.006 local terms energy: -166.602528 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -52.073 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: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -592.117068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.117068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.494807 (E_RNA) where: Base-Base interactions energy: -427.617 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.122 local terms energy: -164.755907 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -586.882323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.882323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.077005 (E_RNA) where: Base-Base interactions energy: -429.949 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.001 local terms energy: -157.126353 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -576.537280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.537280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.262946 (E_RNA) where: Base-Base interactions energy: -412.248 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.004 local terms energy: -165.011213 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -48.018 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: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -573.831489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.831489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.021767 (E_RNA) where: Base-Base interactions energy: -420.851 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.013 local terms energy: -153.158183 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -567.839679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.839679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.452728 (E_RNA) where: Base-Base interactions energy: -422.582 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.006 local terms energy: -145.865057 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -559.665395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.665395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076906 (E_RNA) where: Base-Base interactions energy: -411.580 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.173 local terms energy: -148.324244 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -501.664351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.664351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.224921 (E_RNA) where: Base-Base interactions energy: -375.047 where: short stacking energy: -138.959 Base-Backbone interact. energy: -0.421 local terms energy: -128.756959 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -38.468 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: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -454.471583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.471583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.355319 (E_RNA) where: Base-Base interactions energy: -333.255 where: short stacking energy: -127.567 Base-Backbone interact. energy: -0.031 local terms energy: -126.169762 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -447.783465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.783465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.928051 (E_RNA) where: Base-Base interactions energy: -331.656 where: short stacking energy: -126.566 Base-Backbone interact. energy: 0.593 local terms energy: -124.864364 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 8.145 (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: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -600.730109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.730109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.754896 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.450 local terms energy: -163.891831 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.609 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: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -597.182212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.182212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.521271 (E_RNA) where: Base-Base interactions energy: -432.450 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.321 local terms energy: -164.750049 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -580.879914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.879914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190443 (E_RNA) where: Base-Base interactions energy: -430.171 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.000 local terms energy: -151.018987 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -580.314589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.314589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.631273 (E_RNA) where: Base-Base interactions energy: -415.253 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.001 local terms energy: -165.377320 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.251 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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -584.439427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.439427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.051081 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.004 local terms energy: -156.011417 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -51.260 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: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -564.227819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.227819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.559100 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.300 local terms energy: -143.072231 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -50.380 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: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -563.206371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.206371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901161 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.011 local terms energy: -154.928977 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -506.939459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.939459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.228923 (E_RNA) where: Base-Base interactions energy: -378.045 where: short stacking energy: -137.724 Base-Backbone interact. energy: 1.668 local terms energy: -131.851939 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -472.710272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.710272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.246484 (E_RNA) where: Base-Base interactions energy: -353.632 where: short stacking energy: -122.574 Base-Backbone interact. energy: -0.112 local terms energy: -120.565054 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -452.257043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.257043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.186486 (E_RNA) where: Base-Base interactions energy: -338.939 where: short stacking energy: -125.436 Base-Backbone interact. energy: 2.099 local terms energy: -123.346579 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -603.467514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.467514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.031507 (E_RNA) where: Base-Base interactions energy: -439.714 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.002 local terms energy: -164.315337 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -592.988830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.988830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215245 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.002 local terms energy: -160.444027 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -588.016951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.016951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.225149 (E_RNA) where: Base-Base interactions energy: -423.294 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.003 local terms energy: -164.928206 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -49.751 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: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -570.434071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.434071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.796024 (E_RNA) where: Base-Base interactions energy: -422.950 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.001 local terms energy: -147.844785 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.882 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: 381 Temperature: 1.100000 Total energy: -569.981390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.981390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.476225 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.122 local terms energy: -151.556136 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -569.854506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.853083 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.001 local terms energy: -142.492892 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -566.312069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.312069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.826647 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.589 local terms energy: -147.530300 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -49.356 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: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -507.534964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.534964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.303079 (E_RNA) where: Base-Base interactions energy: -377.058 where: short stacking energy: -133.548 Base-Backbone interact. energy: -0.778 local terms energy: -133.467334 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 3.768 (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: 381 Temperature: 1.300000 Total energy: -472.740817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.740817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.857833 (E_RNA) where: Base-Base interactions energy: -350.775 where: short stacking energy: -136.706 Base-Backbone interact. energy: -0.094 local terms energy: -123.988771 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -424.676433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.676433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.771060 (E_RNA) where: Base-Base interactions energy: -328.373 where: short stacking energy: -116.556 Base-Backbone interact. energy: -0.863 local terms energy: -104.534587 where: bonds (distance) C4'-P energy: -8.970 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 9.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -600.362906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.362906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.588653 (E_RNA) where: Base-Base interactions energy: -436.578 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.002 local terms energy: -164.009035 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -586.891738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.891738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.260800 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.003 local terms energy: -153.677070 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -582.434855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.434855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.895653 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.011 local terms energy: -152.257287 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -48.446 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: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -581.794884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.794884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.021426 (E_RNA) where: Base-Base interactions energy: -430.933 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.291 local terms energy: -150.796828 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -567.893419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.893419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.420870 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.001 local terms energy: -150.317880 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -566.397559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.397559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.733799 (E_RNA) where: Base-Base interactions energy: -414.720 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.001 local terms energy: -152.012358 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -561.124072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.124072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.331586 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.002 local terms energy: -150.014431 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -498.148685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.148685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.821342 (E_RNA) where: Base-Base interactions energy: -375.991 where: short stacking energy: -137.106 Base-Backbone interact. energy: 5.589 local terms energy: -134.847472 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -474.964574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.964574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.382761 (E_RNA) where: Base-Base interactions energy: -345.385 where: short stacking energy: -131.010 Base-Backbone interact. energy: -0.266 local terms energy: -132.731929 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -440.432599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.432599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.501772 (E_RNA) where: Base-Base interactions energy: -330.513 where: short stacking energy: -118.600 Base-Backbone interact. energy: 0.128 local terms energy: -116.116615 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -598.702209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.702209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.054443 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -173.980 Base-Backbone interact. energy: -0.001 local terms energy: -162.066959 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -50.849 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: 383 Temperature: 0.950000 Total energy: -591.227275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.227275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.961229 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.001 local terms energy: -163.649617 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -586.908772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.908772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.378153 (E_RNA) where: Base-Base interactions energy: -431.132 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.001 local terms energy: -156.244736 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -576.763675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.763675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.132184 (E_RNA) where: Base-Base interactions energy: -422.486 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.578 local terms energy: -154.068604 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -573.299739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.299739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.636755 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.002 local terms energy: -152.913695 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -48.348 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: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -570.298454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.298454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.759800 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -158.771 Base-Backbone interact. energy: -0.045 local terms energy: -150.051807 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -557.548930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.548930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.325923 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.294 local terms energy: -141.881815 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -47.535 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: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -499.599235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.599235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.582199 (E_RNA) where: Base-Base interactions energy: -364.231 where: short stacking energy: -132.008 Base-Backbone interact. energy: 0.402 local terms energy: -139.768396 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -475.064613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.064613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.063786 (E_RNA) where: Base-Base interactions energy: -357.359 where: short stacking energy: -123.500 Base-Backbone interact. energy: 1.496 local terms energy: -121.200265 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -455.060975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.060975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.316453 (E_RNA) where: Base-Base interactions energy: -346.761 where: short stacking energy: -122.469 Base-Backbone interact. energy: 0.556 local terms energy: -116.919114 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -604.453951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.453951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.836318 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.001 local terms energy: -170.825473 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -51.245 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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -591.717556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.717556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.088274 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.127 local terms energy: -160.091545 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -49.568 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: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -591.049510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.049510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.215198 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.003 local terms energy: -155.248291 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -585.145666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.145666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.849081 (E_RNA) where: Base-Base interactions energy: -426.042 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.000 local terms energy: -159.806676 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -583.836255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.836255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.946330 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.003 local terms energy: -157.769280 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -577.697884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.697884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.262539 (E_RNA) where: Base-Base interactions energy: -422.571 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.001 local terms energy: -155.690641 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -561.607008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.607008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.960269 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.003 local terms energy: -149.245378 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -533.625912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.625912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.459128 (E_RNA) where: Base-Base interactions energy: -390.462 where: short stacking energy: -140.752 Base-Backbone interact. energy: -0.272 local terms energy: -143.725240 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -41.521 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: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -449.438679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.438679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.179984 (E_RNA) where: Base-Base interactions energy: -344.299 where: short stacking energy: -119.374 Base-Backbone interact. energy: 0.760 local terms energy: -113.556791 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -449.029445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.029445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.658701 (E_RNA) where: Base-Base interactions energy: -340.874 where: short stacking energy: -131.021 Base-Backbone interact. energy: -0.085 local terms energy: -110.700264 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 2.629 (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: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -604.748006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.748006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.885216 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.001 local terms energy: -167.126764 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -596.621484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.879418 (E_RNA) where: Base-Base interactions energy: -432.548 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.159 local terms energy: -164.172194 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -575.983285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.983285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.098539 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.008 local terms energy: -148.478700 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -48.519 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: 385 Temperature: 1.050000 Total energy: -580.355143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.355143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.874402 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.003 local terms energy: -160.955234 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -573.031335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.031335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.206614 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.588 local terms energy: -158.284656 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -553.214674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.214674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.813438 (E_RNA) where: Base-Base interactions energy: -408.940 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.008 local terms energy: -144.866178 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -48.646 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: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -558.349434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.349434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.768749 (E_RNA) where: Base-Base interactions energy: -410.072 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.125 local terms energy: -148.571120 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -519.256001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.256001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.011566 (E_RNA) where: Base-Base interactions energy: -390.305 where: short stacking energy: -141.617 Base-Backbone interact. energy: 1.733 local terms energy: -131.439262 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -443.700628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.700628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.261702 (E_RNA) where: Base-Base interactions energy: -340.233 where: short stacking energy: -127.499 Base-Backbone interact. energy: 1.873 local terms energy: -112.901870 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -456.302694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.302694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.867299 (E_RNA) where: Base-Base interactions energy: -345.555 where: short stacking energy: -122.432 Base-Backbone interact. energy: 0.233 local terms energy: -112.545542 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 1.565 (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: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -603.360073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.360073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.036837 (E_RNA) where: Base-Base interactions energy: -438.457 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.361 local terms energy: -165.218519 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -53.268 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: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -595.090494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.090494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.623234 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.000 local terms energy: -167.910836 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.626 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: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -588.228118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.228118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.337498 (E_RNA) where: Base-Base interactions energy: -430.360 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.001 local terms energy: -157.975999 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.069 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: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -579.885633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.885633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.136183 (E_RNA) where: Base-Base interactions energy: -423.802 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.131 local terms energy: -156.203438 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -48.123 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: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -562.804326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.804326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.665492 (E_RNA) where: Base-Base interactions energy: -411.470 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.357 local terms energy: -151.838985 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -45.142 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: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -571.024984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.024984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.345040 (E_RNA) where: Base-Base interactions energy: -417.633 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.001 local terms energy: -153.711558 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -48.168 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: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -565.495013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.495013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.464402 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.001 local terms energy: -137.274515 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -51.187 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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -492.116644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.116644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.570018 (E_RNA) where: Base-Base interactions energy: -376.423 where: short stacking energy: -141.083 Base-Backbone interact. energy: 4.809 local terms energy: -125.555174 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.599 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -467.412390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.412390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.744376 (E_RNA) where: Base-Base interactions energy: -338.581 where: short stacking energy: -121.418 Base-Backbone interact. energy: -0.922 local terms energy: -131.240603 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -35.610 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: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -429.412425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.412425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.839473 (E_RNA) where: Base-Base interactions energy: -324.735 where: short stacking energy: -124.739 Base-Backbone interact. energy: -0.335 local terms energy: -112.769677 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: 8.427 (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: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -608.985880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.985880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.217006 (E_RNA) where: Base-Base interactions energy: -439.984 where: short stacking energy: -174.659 Base-Backbone interact. energy: -0.003 local terms energy: -169.229970 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -53.290 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -594.367098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.367098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.409571 (E_RNA) where: Base-Base interactions energy: -431.022 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.002 local terms energy: -163.811506 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -590.605389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.605389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.067576 (E_RNA) where: Base-Base interactions energy: -437.451 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.215 local terms energy: -153.401441 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.154 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: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -576.239604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.239604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.488957 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.216 local terms energy: -145.429352 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -565.205010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.205010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.342433 (E_RNA) where: Base-Base interactions energy: -412.846 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.004 local terms energy: -152.492981 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -572.144936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.144936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.645405 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.003 local terms energy: -156.090803 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -560.070421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.880157 (E_RNA) where: Base-Base interactions energy: -412.053 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.005 local terms energy: -149.064302 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -477.118545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.118545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.544635 (E_RNA) where: Base-Base interactions energy: -356.043 where: short stacking energy: -124.530 Base-Backbone interact. energy: 1.974 local terms energy: -126.476105 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -502.913395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.913395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.272545 (E_RNA) where: Base-Base interactions energy: -366.431 where: short stacking energy: -137.420 Base-Backbone interact. energy: -2.366 local terms energy: -136.475365 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 2.359 (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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -408.899489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.899489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.345388 (E_RNA) where: Base-Base interactions energy: -322.165 where: short stacking energy: -119.125 Base-Backbone interact. energy: 3.703 local terms energy: -99.101119 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 8.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -601.210896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.210896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.545580 (E_RNA) where: Base-Base interactions energy: -437.423 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.001 local terms energy: -164.122039 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -599.803354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.803354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.974399 (E_RNA) where: Base-Base interactions energy: -433.143 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.002 local terms energy: -167.006156 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.171 (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: 388 Temperature: 1.000000 Total energy: -592.111703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.111703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.512306 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.014 local terms energy: -159.727123 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -568.684122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.684122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.938398 (E_RNA) where: Base-Base interactions energy: -416.441 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.002 local terms energy: -152.495364 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -575.518224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.518224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.701066 (E_RNA) where: Base-Base interactions energy: -425.540 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.413 local terms energy: -149.747314 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -559.985656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.985656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.333213 (E_RNA) where: Base-Base interactions energy: -415.261 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.012 local terms energy: -145.060967 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -559.311194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.311194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.105852 (E_RNA) where: Base-Base interactions energy: -411.597 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.003 local terms energy: -148.505778 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -447.573871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.573871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.808896 (E_RNA) where: Base-Base interactions energy: -340.343 where: short stacking energy: -135.921 Base-Backbone interact. energy: 0.589 local terms energy: -117.194097 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 8.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -498.584492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.584492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.947777 (E_RNA) where: Base-Base interactions energy: -381.669 where: short stacking energy: -142.685 Base-Backbone interact. energy: 3.987 local terms energy: -125.266040 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 4.363 (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: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -400.583918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.583918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.707677 (E_RNA) where: Base-Base interactions energy: -299.748 where: short stacking energy: -112.052 Base-Backbone interact. energy: 2.027 local terms energy: -107.986279 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 5.124 (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: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -590.278235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.278235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.678762 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.028 local terms energy: -160.025879 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -602.685193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.685193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.983819 (E_RNA) where: Base-Base interactions energy: -433.578 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.244 local terms energy: -169.161223 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -51.064 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: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -594.642614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.642614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.921477 (E_RNA) where: Base-Base interactions energy: -436.086 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.041 local terms energy: -158.794144 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -48.671 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: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -583.155227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.155227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.274402 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.002 local terms energy: -168.252299 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -575.457480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.457480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.011092 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.183 local terms energy: -154.928994 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.539 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: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -567.120794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.738176 (E_RNA) where: Base-Base interactions energy: -409.698 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.581 local terms energy: -157.459277 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -556.332255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.332255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.480416 (E_RNA) where: Base-Base interactions energy: -417.632 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.016 local terms energy: -138.880324 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -500.610265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.610265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.468243 (E_RNA) where: Base-Base interactions energy: -380.273 where: short stacking energy: -138.323 Base-Backbone interact. energy: -0.712 local terms energy: -121.483273 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -440.493377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.493377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.756244 (E_RNA) where: Base-Base interactions energy: -314.959 where: short stacking energy: -115.675 Base-Backbone interact. energy: 0.829 local terms energy: -139.908128 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 13.263 (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: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -410.567776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.567776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.674436 (E_RNA) where: Base-Base interactions energy: -305.032 where: short stacking energy: -113.758 Base-Backbone interact. energy: 0.425 local terms energy: -118.067705 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 12.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -600.294047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.294047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.510406 (E_RNA) where: Base-Base interactions energy: -437.652 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.041 local terms energy: -162.817579 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -593.109557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.109557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.413374 (E_RNA) where: Base-Base interactions energy: -429.105 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.008 local terms energy: -164.300736 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -594.222886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.222886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.593814 (E_RNA) where: Base-Base interactions energy: -433.226 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.001 local terms energy: -161.366827 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -578.843449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.843449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.516792 (E_RNA) where: Base-Base interactions energy: -422.834 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.003 local terms energy: -156.679956 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -49.936 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: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -573.758748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.758748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.310325 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.044 local terms energy: -155.682000 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -582.263497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.263497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.449277 (E_RNA) where: Base-Base interactions energy: -418.558 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.291 local terms energy: -163.600179 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -516.584139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.584139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.371007 (E_RNA) where: Base-Base interactions energy: -374.128 where: short stacking energy: -140.207 Base-Backbone interact. energy: -1.957 local terms energy: -141.286266 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -554.225754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.225754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.325030 (E_RNA) where: Base-Base interactions energy: -419.582 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.001 local terms energy: -135.726165 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -432.459830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.459830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.870924 (E_RNA) where: Base-Base interactions energy: -319.171 where: short stacking energy: -104.134 Base-Backbone interact. energy: -0.501 local terms energy: -121.455899 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -402.716038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.716038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.973442 (E_RNA) where: Base-Base interactions energy: -296.732 where: short stacking energy: -118.553 Base-Backbone interact. energy: -0.159 local terms energy: -115.082480 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -604.427212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.427212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.913853 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -174.737 Base-Backbone interact. energy: -0.001 local terms energy: -167.302223 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -49.161 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: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -592.401897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.401897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.782413 (E_RNA) where: Base-Base interactions energy: -432.158 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.032 local terms energy: -160.784319 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.381 (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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -585.673850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.673850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.995943 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.043 local terms energy: -160.911788 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -586.312983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.312983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.599014 (E_RNA) where: Base-Base interactions energy: -426.767 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.005 local terms energy: -159.827231 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -48.757 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: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -566.775253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.775253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.389000 (E_RNA) where: Base-Base interactions energy: -415.131 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.607 local terms energy: -151.651901 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -571.425045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.425045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.558831 (E_RNA) where: Base-Base interactions energy: -419.571 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.001 local terms energy: -151.986622 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -513.955955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.955955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.116319 (E_RNA) where: Base-Base interactions energy: -385.604 where: short stacking energy: -139.053 Base-Backbone interact. energy: -0.701 local terms energy: -130.810843 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -560.045197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.045197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.486010 (E_RNA) where: Base-Base interactions energy: -415.579 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.001 local terms energy: -145.576004 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -425.886128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.886128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.665002 (E_RNA) where: Base-Base interactions energy: -316.201 where: short stacking energy: -111.833 Base-Backbone interact. energy: 0.685 local terms energy: -116.366692 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -400.976591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.976591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.443446 (E_RNA) where: Base-Base interactions energy: -291.834 where: short stacking energy: -112.886 Base-Backbone interact. energy: -0.925 local terms energy: -114.684046 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 6.467 (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: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -600.708896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.708896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.805480 (E_RNA) where: Base-Base interactions energy: -440.778 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.125 local terms energy: -159.902845 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -586.955174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.955174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.076283 (E_RNA) where: Base-Base interactions energy: -425.890 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.001 local terms energy: -161.185153 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -592.064149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.064149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.171966 (E_RNA) where: Base-Base interactions energy: -436.424 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.588 local terms energy: -156.245201 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -583.332779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.332779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632040 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.003 local terms energy: -165.403238 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -580.402727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.402727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776267 (E_RNA) where: Base-Base interactions energy: -421.134 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.001 local terms energy: -159.641053 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -50.817 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: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -567.720810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.720810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.955720 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.001 local terms energy: -142.294361 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -552.379274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.379274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.113229 (E_RNA) where: Base-Base interactions energy: -406.693 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.099 local terms energy: -146.498133 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -520.394472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.394472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.403621 (E_RNA) where: Base-Base interactions energy: -390.682 where: short stacking energy: -145.211 Base-Backbone interact. energy: -1.292 local terms energy: -132.684436 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -426.179194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.179194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.373328 (E_RNA) where: Base-Base interactions energy: -322.401 where: short stacking energy: -113.251 Base-Backbone interact. energy: -0.710 local terms energy: -109.262301 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 6.194 (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: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -418.125916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.125916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.852017 (E_RNA) where: Base-Base interactions energy: -306.624 where: short stacking energy: -115.033 Base-Backbone interact. energy: -0.082 local terms energy: -118.145206 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 6.726 (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: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -593.741146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.741146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.840221 (E_RNA) where: Base-Base interactions energy: -432.880 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.002 local terms energy: -160.958262 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -592.502158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.983974 (E_RNA) where: Base-Base interactions energy: -430.428 where: short stacking energy: -168.179 Base-Backbone interact. energy: -0.003 local terms energy: -162.553000 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -52.019 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: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -583.352461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.352461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.661035 (E_RNA) where: Base-Base interactions energy: -426.861 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.003 local terms energy: -156.797362 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -47.107 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: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -580.578869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.578869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.808933 (E_RNA) where: Base-Base interactions energy: -431.326 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.041 local terms energy: -149.441881 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -575.681191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.104312 (E_RNA) where: Base-Base interactions energy: -421.594 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.001 local terms energy: -154.509416 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.665 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: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -558.302255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.302255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.725884 (E_RNA) where: Base-Base interactions energy: -419.108 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.044 local terms energy: -139.573752 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -49.169 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: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -557.956381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.956381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.375990 (E_RNA) where: Base-Base interactions energy: -420.284 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.008 local terms energy: -138.083564 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -510.560751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.560751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.765242 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -146.255 Base-Backbone interact. energy: 0.548 local terms energy: -127.100679 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 3.204 (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: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -412.338684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.338684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.626313 (E_RNA) where: Base-Base interactions energy: -311.082 where: short stacking energy: -114.440 Base-Backbone interact. energy: 1.493 local terms energy: -114.037418 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 11.288 (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: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -413.080281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.080281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.089624 (E_RNA) where: Base-Base interactions energy: -324.226 where: short stacking energy: -106.861 Base-Backbone interact. energy: -0.028 local terms energy: -92.322044 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -596.651499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.651499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.843429 (E_RNA) where: Base-Base interactions energy: -436.561 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.004 local terms energy: -160.306926 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -590.556430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.556430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.737928 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.159 local terms energy: -159.276586 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -590.051832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.051832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.715256 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.003 local terms energy: -158.143260 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -568.936825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.936825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.289432 (E_RNA) where: Base-Base interactions energy: -419.009 where: short stacking energy: -155.098 Base-Backbone interact. energy: -0.005 local terms energy: -151.191538 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -578.212332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.212332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.487731 (E_RNA) where: Base-Base interactions energy: -430.610 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.002 local terms energy: -148.523460 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -566.938965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.938965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.364620 (E_RNA) where: Base-Base interactions energy: -420.832 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.162 local terms energy: -146.371015 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -563.235075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.235075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.665846 (E_RNA) where: Base-Base interactions energy: -415.494 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.001 local terms energy: -149.331056 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -501.933514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.933514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.881401 (E_RNA) where: Base-Base interactions energy: -380.595 where: short stacking energy: -132.820 Base-Backbone interact. energy: -0.106 local terms energy: -125.179685 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -430.643504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.643504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769766 (E_RNA) where: Base-Base interactions energy: -321.985 where: short stacking energy: -115.411 Base-Backbone interact. energy: 0.128 local terms energy: -114.912908 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -415.642576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.642576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.470021 (E_RNA) where: Base-Base interactions energy: -306.228 where: short stacking energy: -113.081 Base-Backbone interact. energy: -1.407 local terms energy: -113.834744 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -593.672647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.672647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.022519 (E_RNA) where: Base-Base interactions energy: -435.447 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.001 local terms energy: -158.576582 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -594.357701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.357701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.404217 (E_RNA) where: Base-Base interactions energy: -430.582 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.001 local terms energy: -163.820838 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -588.100985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.100985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.355760 (E_RNA) where: Base-Base interactions energy: -424.906 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.011 local terms energy: -163.438979 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.071 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: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -576.082512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.082512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.384512 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.575 local terms energy: -150.703334 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -573.242628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.242628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.239700 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.344 local terms energy: -148.836824 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -49.989 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: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -565.336345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.336345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.835109 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.744 local terms energy: -152.951436 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -546.702017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.702017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.260626 (E_RNA) where: Base-Base interactions energy: -403.228 where: short stacking energy: -149.072 Base-Backbone interact. energy: -0.043 local terms energy: -143.989754 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -49.601 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: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -495.768704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.768704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.039225 (E_RNA) where: Base-Base interactions energy: -376.718 where: short stacking energy: -143.239 Base-Backbone interact. energy: -0.086 local terms energy: -121.234731 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -450.338253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.338253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.741246 (E_RNA) where: Base-Base interactions energy: -330.618 where: short stacking energy: -117.238 Base-Backbone interact. energy: -0.106 local terms energy: -122.352676 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -407.223239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.223239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.162504 (E_RNA) where: Base-Base interactions energy: -313.818 where: short stacking energy: -105.954 Base-Backbone interact. energy: 1.362 local terms energy: -102.706982 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -597.478695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.478695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.708363 (E_RNA) where: Base-Base interactions energy: -432.200 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.044 local terms energy: -165.463860 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -51.332 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: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -600.092769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.092769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.492316 (E_RNA) where: Base-Base interactions energy: -438.446 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.000 local terms energy: -162.045748 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -587.626579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.626579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.696073 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.001 local terms energy: -155.309505 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -601.082360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.082360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.160986 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.000 local terms energy: -164.845390 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -576.369630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.369630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.758561 (E_RNA) where: Base-Base interactions energy: -419.449 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.051 local terms energy: -157.630359 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -570.015346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.015346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.124061 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.002 local terms energy: -148.039762 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -501.662973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.662973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.560838 (E_RNA) where: Base-Base interactions energy: -377.041 where: short stacking energy: -136.435 Base-Backbone interact. energy: -0.001 local terms energy: -125.518697 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -548.183202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.370119 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.002 local terms energy: -131.749486 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -46.322 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: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -455.651516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.651516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.804779 (E_RNA) where: Base-Base interactions energy: -334.542 where: short stacking energy: -114.932 Base-Backbone interact. energy: -0.080 local terms energy: -125.182343 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 4.153 (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: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -399.383075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.383075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.719973 (E_RNA) where: Base-Base interactions energy: -293.403 where: short stacking energy: -113.420 Base-Backbone interact. energy: 3.167 local terms energy: -120.266352 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 10.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -588.522858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.151071 (E_RNA) where: Base-Base interactions energy: -435.874 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.340 local terms energy: -153.520247 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -589.976675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.976675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.602439 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.293 local terms energy: -159.597025 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -589.238028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.238028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.405116 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.042 local terms energy: -157.944392 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -582.433255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.433255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.945282 (E_RNA) where: Base-Base interactions energy: -424.743 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.001 local terms energy: -158.201302 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -51.120 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: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -562.870788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.870788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.877533 (E_RNA) where: Base-Base interactions energy: -411.271 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.011 local terms energy: -153.042387 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -571.731409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.731409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.232506 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.171 local terms energy: -159.734025 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -50.624 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: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -515.794924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.794924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.133925 (E_RNA) where: Base-Base interactions energy: -374.355 where: short stacking energy: -134.356 Base-Backbone interact. energy: -0.363 local terms energy: -144.416344 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -551.854736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.854736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.015459 (E_RNA) where: Base-Base interactions energy: -413.644 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.003 local terms energy: -138.368255 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -455.413007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.413007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.115659 (E_RNA) where: Base-Base interactions energy: -335.564 where: short stacking energy: -118.726 Base-Backbone interact. energy: -0.001 local terms energy: -124.550491 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -388.627063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.627063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.695480 (E_RNA) where: Base-Base interactions energy: -296.865 where: short stacking energy: -96.887 Base-Backbone interact. energy: 0.672 local terms energy: -99.502953 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -609.362469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.362469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.550079 (E_RNA) where: Base-Base interactions energy: -436.171 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.001 local terms energy: -173.377671 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -584.142362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.142362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.644311 (E_RNA) where: Base-Base interactions energy: -422.461 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.161 local terms energy: -162.940365 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -586.512438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.512438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.353946 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.282 local terms energy: -167.087930 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -576.407065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.407065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.174622 (E_RNA) where: Base-Base interactions energy: -415.029 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.001 local terms energy: -162.144966 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -49.193 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: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -590.800950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.800950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326579 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.003 local terms energy: -161.822503 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.262 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: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -552.611643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.611643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.440189 (E_RNA) where: Base-Base interactions energy: -414.637 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.109 local terms energy: -138.694823 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -49.536 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: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -553.702527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.702527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.630266 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.014 local terms energy: -140.015116 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -503.666267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.666267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.509687 (E_RNA) where: Base-Base interactions energy: -385.415 where: short stacking energy: -148.908 Base-Backbone interact. energy: 0.366 local terms energy: -122.460654 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 3.843 (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: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -431.126117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.126117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.959527 (E_RNA) where: Base-Base interactions energy: -322.435 where: short stacking energy: -125.955 Base-Backbone interact. energy: 4.398 local terms energy: -123.923303 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 10.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -450.462536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.462536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.603811 (E_RNA) where: Base-Base interactions energy: -331.960 where: short stacking energy: -119.614 Base-Backbone interact. energy: -0.026 local terms energy: -122.618090 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -600.636022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.636022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.006979 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.249 local terms energy: -170.159158 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -592.536892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.536892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.643764 (E_RNA) where: Base-Base interactions energy: -428.680 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.024 local terms energy: -165.735560 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -586.588954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.588954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.847663 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.003 local terms energy: -164.756660 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -50.982 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: 399 Temperature: 1.050000 Total energy: -584.230104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.230104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.671683 (E_RNA) where: Base-Base interactions energy: -431.578 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.000 local terms energy: -153.092988 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -581.773852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.773852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.202252 (E_RNA) where: Base-Base interactions energy: -433.527 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.587 local terms energy: -148.087961 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.751 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: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -572.231808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.231808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.359971 (E_RNA) where: Base-Base interactions energy: -427.578 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.291 local terms energy: -144.490627 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -48.252 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: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -553.297036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.297036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.037702 (E_RNA) where: Base-Base interactions energy: -407.126 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.052 local terms energy: -146.859661 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -47.779 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: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -517.691186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.691186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.429517 (E_RNA) where: Base-Base interactions energy: -382.785 where: short stacking energy: -143.392 Base-Backbone interact. energy: -0.447 local terms energy: -136.197856 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 1.738 (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: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -407.087186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.087186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.514185 (E_RNA) where: Base-Base interactions energy: -307.063 where: short stacking energy: -114.722 Base-Backbone interact. energy: 8.606 local terms energy: -122.057844 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -27.937 Dist. restrs. and SS energy: 13.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -430.792249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.792249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.574679 (E_RNA) where: Base-Base interactions energy: -310.729 where: short stacking energy: -108.499 Base-Backbone interact. energy: -0.015 local terms energy: -124.830855 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 4.782 (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: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -607.047069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.047069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.187016 (E_RNA) where: Base-Base interactions energy: -437.249 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.009 local terms energy: -169.929085 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -586.799164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.799164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.025369 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.042 local terms energy: -159.428546 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -580.186557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.186557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.327013 (E_RNA) where: Base-Base interactions energy: -429.733 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.125 local terms energy: -150.469401 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -591.937003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.172253 (E_RNA) where: Base-Base interactions energy: -432.668 where: short stacking energy: -173.051 Base-Backbone interact. energy: -0.003 local terms energy: -159.501173 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -576.575964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.575964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.911942 (E_RNA) where: Base-Base interactions energy: -420.635 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.002 local terms energy: -156.274545 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.789 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: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -547.822442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.822442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.306568 (E_RNA) where: Base-Base interactions energy: -409.925 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.022 local terms energy: -138.360196 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -519.117442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.117442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.587900 (E_RNA) where: Base-Base interactions energy: -385.896 where: short stacking energy: -138.228 Base-Backbone interact. energy: -1.069 local terms energy: -132.623017 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -549.306702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.306702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.197662 (E_RNA) where: Base-Base interactions energy: -404.756 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.029 local terms energy: -146.243500 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -447.227516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.227516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.748978 (E_RNA) where: Base-Base interactions energy: -332.271 where: short stacking energy: -118.811 Base-Backbone interact. energy: 0.585 local terms energy: -120.062614 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -399.318488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.318488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.029367 (E_RNA) where: Base-Base interactions energy: -313.710 where: short stacking energy: -109.450 Base-Backbone interact. energy: 0.346 local terms energy: -93.665079 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 7.711 (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: 401 Temperature: 0.900000 Total energy: -617.425659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.425659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.517009 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.003 local terms energy: -176.562671 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -597.139627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.139627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.669025 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.002 local terms energy: -163.784039 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -591.570094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.570094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.861137 (E_RNA) where: Base-Base interactions energy: -425.655 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.005 local terms energy: -166.201672 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -578.943664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.943664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.382388 (E_RNA) where: Base-Base interactions energy: -417.765 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.757 local terms energy: -160.860956 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -50.342 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: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -561.247574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.247574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.606038 (E_RNA) where: Base-Base interactions energy: -422.567 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.240 local terms energy: -138.905063 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -515.946010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.946010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.809610 (E_RNA) where: Base-Base interactions energy: -384.677 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.136 local terms energy: -133.996582 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -547.987388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.987388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.630589 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -152.297 Base-Backbone interact. energy: -0.001 local terms energy: -150.774770 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -550.862007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.862007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.484324 (E_RNA) where: Base-Base interactions energy: -412.575 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.004 local terms energy: -139.598460 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -438.245833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.245833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.446981 (E_RNA) where: Base-Base interactions energy: -326.120 where: short stacking energy: -111.228 Base-Backbone interact. energy: -0.053 local terms energy: -114.273768 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -364.684382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.684382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.790405 (E_RNA) where: Base-Base interactions energy: -265.281 where: short stacking energy: -86.563 Base-Backbone interact. energy: 3.283 local terms energy: -112.792470 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -28.258 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: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -601.149051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.149051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.837617 (E_RNA) where: Base-Base interactions energy: -431.516 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.012 local terms energy: -172.301285 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -590.037326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.037326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.312709 (E_RNA) where: Base-Base interactions energy: -429.063 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.027 local terms energy: -161.222234 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -50.718 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: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -583.363371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.363371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.502630 (E_RNA) where: Base-Base interactions energy: -421.932 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.004 local terms energy: -161.566146 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.212 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: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -573.469421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.469421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.008604 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.001 local terms energy: -162.051374 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -532.491868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.491868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.653281 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -149.903 Base-Backbone interact. energy: 0.657 local terms energy: -137.906906 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -565.324023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.324023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.050603 (E_RNA) where: Base-Base interactions energy: -418.712 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.045 local terms energy: -147.403600 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -562.577275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.577275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.064177 (E_RNA) where: Base-Base interactions energy: -418.783 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.373 local terms energy: -145.956914 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -559.820409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.820409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.578873 (E_RNA) where: Base-Base interactions energy: -412.093 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.002 local terms energy: -150.237098 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -446.358242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.358242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.753645 (E_RNA) where: Base-Base interactions energy: -335.498 where: short stacking energy: -124.392 Base-Backbone interact. energy: -0.473 local terms energy: -116.782928 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -358.791946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.791946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.604202 (E_RNA) where: Base-Base interactions energy: -274.903 where: short stacking energy: -105.946 Base-Backbone interact. energy: 0.437 local terms energy: -103.138880 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 18.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -606.913553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.913553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.196846 (E_RNA) where: Base-Base interactions energy: -436.468 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.217 local terms energy: -172.198591 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -592.499053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.499053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.668863 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.002 local terms energy: -157.544418 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -51.079 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: 403 Temperature: 1.000000 Total energy: -585.411331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.411331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.862131 (E_RNA) where: Base-Base interactions energy: -428.856 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.010 local terms energy: -156.996759 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -582.620638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.620638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.038874 (E_RNA) where: Base-Base interactions energy: -424.251 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.158 local terms energy: -158.630291 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -522.425334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.425334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.834170 (E_RNA) where: Base-Base interactions energy: -384.249 where: short stacking energy: -137.229 Base-Backbone interact. energy: 0.525 local terms energy: -139.110070 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -568.154625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.154625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.704305 (E_RNA) where: Base-Base interactions energy: -413.523 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.021 local terms energy: -156.159888 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -568.199582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.199582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.490901 (E_RNA) where: Base-Base interactions energy: -414.583 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.292 local terms energy: -153.616190 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -571.832101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.832101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.261430 (E_RNA) where: Base-Base interactions energy: -414.674 where: short stacking energy: -160.162 Base-Backbone interact. energy: -0.004 local terms energy: -157.583486 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -50.700 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: 403 Temperature: 1.300000 Total energy: -461.789084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.789084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.401131 (E_RNA) where: Base-Base interactions energy: -336.833 where: short stacking energy: -131.235 Base-Backbone interact. energy: 1.585 local terms energy: -129.153744 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -37.966 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: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -375.344070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.344070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.516865 (E_RNA) where: Base-Base interactions energy: -274.791 where: short stacking energy: -92.046 Base-Backbone interact. energy: -0.411 local terms energy: -114.314406 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 14.173 (S_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: 404 Temperature: 0.900000 Total energy: -597.619374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.619374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.635585 (E_RNA) where: Base-Base interactions energy: -435.275 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.240 local terms energy: -163.035691 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -590.788467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.788467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.017150 (E_RNA) where: Base-Base interactions energy: -436.141 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.002 local terms energy: -154.874570 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -47.455 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: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -584.219993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.219993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.505740 (E_RNA) where: Base-Base interactions energy: -435.408 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.124 local terms energy: -148.973287 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -50.691 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: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -575.693447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.693447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.841280 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.377 local terms energy: -150.041672 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.148 (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: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -569.762224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.762224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.813907 (E_RNA) where: Base-Base interactions energy: -429.040 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.001 local terms energy: -140.772845 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -524.509775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.509775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.661446 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -140.857 Base-Backbone interact. energy: -0.186 local terms energy: -151.131181 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -554.156575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.156575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.885316 (E_RNA) where: Base-Base interactions energy: -409.205 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.577 local terms energy: -145.103507 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -51.403 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: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -557.824341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.824341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.107274 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.011 local terms energy: -140.969250 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -48.674 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: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -469.916045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.916045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.118512 (E_RNA) where: Base-Base interactions energy: -355.039 where: short stacking energy: -129.807 Base-Backbone interact. energy: 3.602 local terms energy: -120.681819 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -364.530514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.530514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.118860 (E_RNA) where: Base-Base interactions energy: -276.065 where: short stacking energy: -91.786 Base-Backbone interact. energy: 0.401 local terms energy: -101.454936 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 12.588 (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: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -603.112174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.112174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.342462 (E_RNA) where: Base-Base interactions energy: -437.393 where: short stacking energy: -169.702 Base-Backbone interact. energy: 0.035 local terms energy: -165.983699 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -49.497 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: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -593.714479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.714479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.232068 (E_RNA) where: Base-Base interactions energy: -432.537 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.238 local terms energy: -161.456608 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -581.330644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.330644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090928 (E_RNA) where: Base-Base interactions energy: -416.315 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.001 local terms energy: -165.774918 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -47.324 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: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -576.456556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.456556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.474858 (E_RNA) where: Base-Base interactions energy: -423.182 where: short stacking energy: -158.634 Base-Backbone interact. energy: 0.368 local terms energy: -154.660009 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -48.618 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: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -563.800793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.800793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.201259 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.001 local terms energy: -153.449483 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -564.878628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.878628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.428249 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.001 local terms energy: -150.896962 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -522.662609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.662609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.818245 (E_RNA) where: Base-Base interactions energy: -384.385 where: short stacking energy: -141.774 Base-Backbone interact. energy: -0.692 local terms energy: -138.741487 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -38.085 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: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -559.493836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.493836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.126455 (E_RNA) where: Base-Base interactions energy: -415.347 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.002 local terms energy: -145.778138 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -45.624 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: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -476.997389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.997389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.446049 (E_RNA) where: Base-Base interactions energy: -345.930 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.407 local terms energy: -134.108791 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -357.674986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.674986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.857320 (E_RNA) where: Base-Base interactions energy: -259.290 where: short stacking energy: -88.930 Base-Backbone interact. energy: -0.697 local terms energy: -107.869787 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 10.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -602.038781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.038781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.126030 (E_RNA) where: Base-Base interactions energy: -442.657 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.002 local terms energy: -160.128602 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -589.054317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.054317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.200754 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.001 local terms energy: -160.242817 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -50.289 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -596.895057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.707094 (E_RNA) where: Base-Base interactions energy: -435.173 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.827 local terms energy: -161.707543 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -49.617 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: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -574.874206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.874206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.371878 (E_RNA) where: Base-Base interactions energy: -421.723 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.003 local terms energy: -154.384757 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -570.814205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.814205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410482 (E_RNA) where: Base-Base interactions energy: -417.060 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.123 local terms energy: -154.412086 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -565.418916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.418916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.301112 (E_RNA) where: Base-Base interactions energy: -409.040 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.008 local terms energy: -157.253870 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -47.678 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: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -553.955389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.955389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.145377 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.014 local terms energy: -147.512091 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -48.982 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: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -503.498305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.498305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.863626 (E_RNA) where: Base-Base interactions energy: -374.687 where: short stacking energy: -140.141 Base-Backbone interact. energy: -0.510 local terms energy: -129.667145 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -38.932 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: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -365.263535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.263535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.885249 (E_RNA) where: Base-Base interactions energy: -266.116 where: short stacking energy: -95.507 Base-Backbone interact. energy: -1.634 local terms energy: -110.135100 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 12.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -422.560031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.560031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.703058 (E_RNA) where: Base-Base interactions energy: -321.258 where: short stacking energy: -116.281 Base-Backbone interact. energy: 1.526 local terms energy: -109.971151 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -596.912418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.912418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.371210 (E_RNA) where: Base-Base interactions energy: -432.450 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.001 local terms energy: -165.422459 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.459 (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: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -593.323621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.323621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.500752 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -172.102 Base-Backbone interact. energy: -0.002 local terms energy: -160.200164 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -586.331692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.331692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.591382 (E_RNA) where: Base-Base interactions energy: -434.126 where: short stacking energy: -165.579 Base-Backbone interact. energy: 0.023 local terms energy: -152.488970 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -583.658529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.658529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.857394 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.015 local terms energy: -163.567236 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -580.181523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.181523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.581607 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.280 local terms energy: -159.266969 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -554.712081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.712081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.825179 (E_RNA) where: Base-Base interactions energy: -413.714 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.001 local terms energy: -142.110401 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -46.747 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: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -572.471283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.471283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.122709 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.223 local terms energy: -154.181410 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.651 (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: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -508.260895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.260895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.028874 (E_RNA) where: Base-Base interactions energy: -383.726 where: short stacking energy: -134.963 Base-Backbone interact. energy: -0.819 local terms energy: -124.483819 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -36.465 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: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -345.808128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.808128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.176716 (E_RNA) where: Base-Base interactions energy: -275.194 where: short stacking energy: -99.160 Base-Backbone interact. energy: -1.062 local terms energy: -82.920134 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -4.212 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 13.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -429.092869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.092869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.202766 (E_RNA) where: Base-Base interactions energy: -320.319 where: short stacking energy: -111.605 Base-Backbone interact. energy: -0.123 local terms energy: -113.760960 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -609.120036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.120036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.353808 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.045 local terms energy: -166.379397 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -595.560946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.560946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.810798 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.001 local terms energy: -166.563259 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -50.296 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: 408 Temperature: 1.000000 Total energy: -587.006891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.006891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676000 (E_RNA) where: Base-Base interactions energy: -418.632 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.007 local terms energy: -169.122072 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -577.945698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.167172 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.001 local terms energy: -157.332933 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -569.704386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.704386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.977737 (E_RNA) where: Base-Base interactions energy: -420.362 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.003 local terms energy: -149.612376 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -47.311 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: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -571.037735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.037735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410716 (E_RNA) where: Base-Base interactions energy: -420.815 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.590 local terms energy: -150.650448 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -565.023523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.023523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.157145 (E_RNA) where: Base-Base interactions energy: -417.500 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.001 local terms energy: -147.656420 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -505.863021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.863021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.837740 (E_RNA) where: Base-Base interactions energy: -371.034 where: short stacking energy: -140.913 Base-Backbone interact. energy: -0.357 local terms energy: -139.446542 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -418.955001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.955001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.877144 (E_RNA) where: Base-Base interactions energy: -324.868 where: short stacking energy: -110.306 Base-Backbone interact. energy: -0.151 local terms energy: -102.858471 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -352.123038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.123038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.658501 (E_RNA) where: Base-Base interactions energy: -258.154 where: short stacking energy: -95.759 Base-Backbone interact. energy: -3.191 local terms energy: -107.313763 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 16.535 (S_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: 409 Temperature: 0.900000 Total energy: -597.312747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.312747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.537548 (E_RNA) where: Base-Base interactions energy: -433.253 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.003 local terms energy: -164.788190 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -587.388807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.388807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.793987 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.045 local terms energy: -158.552070 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -586.095480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.095480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.550154 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.211 local terms energy: -154.348727 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -49.203 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: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -578.522138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.522138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.771189 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.006 local terms energy: -144.380374 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -571.468244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.468244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.518613 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.004 local terms energy: -147.512090 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -573.062926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.062926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.099428 (E_RNA) where: Base-Base interactions energy: -410.401 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.213 local terms energy: -164.664195 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -567.395028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.395028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.623303 (E_RNA) where: Base-Base interactions energy: -412.285 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.123 local terms energy: -155.384239 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -498.314806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.314806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.912068 (E_RNA) where: Base-Base interactions energy: -368.028 where: short stacking energy: -130.546 Base-Backbone interact. energy: 1.390 local terms energy: -134.273486 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 2.597 (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: 409 Temperature: 1.300000 Total energy: -426.576713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.576713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.452263 (E_RNA) where: Base-Base interactions energy: -315.987 where: short stacking energy: -108.986 Base-Backbone interact. energy: -0.207 local terms energy: -113.258481 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -27.615 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: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -372.727873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.727873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.317404 (E_RNA) where: Base-Base interactions energy: -280.833 where: short stacking energy: -110.792 Base-Backbone interact. energy: -0.832 local terms energy: -108.652799 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 17.590 (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: 410 Temperature: 0.900000 Total energy: -586.391498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.391498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662863 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.214 local terms energy: -152.928729 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -586.280529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.280529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.450586 (E_RNA) where: Base-Base interactions energy: -427.605 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.003 local terms energy: -160.756672 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -585.969945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.969945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.247489 (E_RNA) where: Base-Base interactions energy: -434.293 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.041 local terms energy: -151.913222 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -576.994875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.994875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.086524 (E_RNA) where: Base-Base interactions energy: -425.490 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.158 local terms energy: -151.438330 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -576.540672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.540672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.825877 (E_RNA) where: Base-Base interactions energy: -419.574 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.000 local terms energy: -157.252116 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -557.349042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.349042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.037860 (E_RNA) where: Base-Base interactions energy: -422.491 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.294 local terms energy: -135.872185 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -504.575664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.575664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.318583 (E_RNA) where: Base-Base interactions energy: -375.175 where: short stacking energy: -136.632 Base-Backbone interact. energy: 0.917 local terms energy: -135.060439 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 4.743 (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: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -546.441252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.441252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.003755 (E_RNA) where: Base-Base interactions energy: -407.894 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.289 local terms energy: -138.820509 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -392.547329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.547329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.148452 (E_RNA) where: Base-Base interactions energy: -292.591 where: short stacking energy: -106.814 Base-Backbone interact. energy: -0.235 local terms energy: -118.321955 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 18.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -420.509363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.509363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.728365 (E_RNA) where: Base-Base interactions energy: -319.178 where: short stacking energy: -120.703 Base-Backbone interact. energy: 2.278 local terms energy: -110.939585 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -587.391005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.391005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.613182 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.421 local terms energy: -165.034134 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.637 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -592.420193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.420193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.529377 (E_RNA) where: Base-Base interactions energy: -429.914 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.245 local terms energy: -162.716598 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -582.895314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.352135 (E_RNA) where: Base-Base interactions energy: -425.812 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.002 local terms energy: -157.537793 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -586.122180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.122180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.189449 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.076 local terms energy: -156.794981 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -574.976613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.976613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.560496 (E_RNA) where: Base-Base interactions energy: -425.660 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.015 local terms energy: -151.263364 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -571.123161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.123161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.347088 (E_RNA) where: Base-Base interactions energy: -425.569 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.242 local terms energy: -149.267043 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.732 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -525.554936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.554936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.168605 (E_RNA) where: Base-Base interactions energy: -380.554 where: short stacking energy: -140.289 Base-Backbone interact. energy: -0.225 local terms energy: -147.389620 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -556.848475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.848475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.670894 (E_RNA) where: Base-Base interactions energy: -407.283 where: short stacking energy: -152.611 Base-Backbone interact. energy: -0.122 local terms energy: -150.266102 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -48.601 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: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -398.059666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.059666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.725868 (E_RNA) where: Base-Base interactions energy: -289.542 where: short stacking energy: -100.085 Base-Backbone interact. energy: -1.079 local terms energy: -118.104800 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 10.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -424.868163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.868163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.879423 (E_RNA) where: Base-Base interactions energy: -314.698 where: short stacking energy: -115.535 Base-Backbone interact. energy: -0.172 local terms energy: -121.009109 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 11.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -596.000092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.000092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.941344 (E_RNA) where: Base-Base interactions energy: -435.714 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.108 local terms energy: -166.180678 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -596.033665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.033665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.374018 (E_RNA) where: Base-Base interactions energy: -439.442 where: short stacking energy: -170.976 Base-Backbone interact. energy: -0.289 local terms energy: -156.816053 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -587.160517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.160517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.494728 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.007 local terms energy: -157.939264 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -48.727 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -584.299087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.299087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.769150 (E_RNA) where: Base-Base interactions energy: -427.428 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.001 local terms energy: -157.340388 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -49.831 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: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -577.291064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.291064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.775346 (E_RNA) where: Base-Base interactions energy: -426.464 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.042 local terms energy: -151.893400 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -556.860792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.860792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.316758 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.003 local terms energy: -143.602067 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -557.508555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.508555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.262862 (E_RNA) where: Base-Base interactions energy: -410.543 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.074 local terms energy: -147.645210 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -48.332 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: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -498.586965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.586965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.003616 (E_RNA) where: Base-Base interactions energy: -374.250 where: short stacking energy: -135.190 Base-Backbone interact. energy: 1.167 local terms energy: -127.920335 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -38.354 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: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -417.562585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.562585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.722334 (E_RNA) where: Base-Base interactions energy: -309.208 where: short stacking energy: -111.055 Base-Backbone interact. energy: 1.670 local terms energy: -115.184340 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -30.838 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: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -400.871332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.871332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.248226 (E_RNA) where: Base-Base interactions energy: -289.953 where: short stacking energy: -100.870 Base-Backbone interact. energy: 0.754 local terms energy: -120.049923 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -603.824749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.824749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.099350 (E_RNA) where: Base-Base interactions energy: -439.041 where: short stacking energy: -173.456 Base-Backbone interact. energy: -0.002 local terms energy: -165.056463 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -592.256618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.362730 (E_RNA) where: Base-Base interactions energy: -431.448 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.002 local terms energy: -160.912491 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -582.466480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.466480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.631870 (E_RNA) where: Base-Base interactions energy: -430.567 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.004 local terms energy: -152.061205 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -577.410412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.410412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.643914 (E_RNA) where: Base-Base interactions energy: -424.924 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.245 local terms energy: -152.573745 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -568.204749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.204749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.841228 (E_RNA) where: Base-Base interactions energy: -430.366 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.000 local terms energy: -138.474530 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -49.009 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -568.563477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.563477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.181593 (E_RNA) where: Base-Base interactions energy: -425.951 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.166 local terms energy: -143.064281 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -563.064051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.064051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.232549 (E_RNA) where: Base-Base interactions energy: -413.262 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.006 local terms energy: -149.964122 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -500.184901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.184901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.656372 (E_RNA) where: Base-Base interactions energy: -366.035 where: short stacking energy: -128.206 Base-Backbone interact. energy: 0.549 local terms energy: -138.170397 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -421.931540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.931540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.819469 (E_RNA) where: Base-Base interactions energy: -312.204 where: short stacking energy: -111.456 Base-Backbone interact. energy: 2.275 local terms energy: -118.891034 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -25.788 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: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -386.235616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.235616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.624132 (E_RNA) where: Base-Base interactions energy: -286.682 where: short stacking energy: -99.425 Base-Backbone interact. energy: -0.062 local terms energy: -108.880933 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 9.389 (S_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: 414 Temperature: 0.900000 Total energy: -595.458663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.458663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.198445 (E_RNA) where: Base-Base interactions energy: -430.244 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.003 local terms energy: -165.951157 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.695 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: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -593.206856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.206856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.737745 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.002 local terms energy: -164.175907 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -582.237136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.237136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.143311 (E_RNA) where: Base-Base interactions energy: -427.599 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.001 local terms energy: -155.542503 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -50.486 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: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -571.939924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.939924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.305273 (E_RNA) where: Base-Base interactions energy: -408.499 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.009 local terms energy: -163.797859 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -50.994 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: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -570.780906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.780906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.196963 (E_RNA) where: Base-Base interactions energy: -414.853 where: short stacking energy: -155.709 Base-Backbone interact. energy: -0.857 local terms energy: -155.486377 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -554.976441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.976441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.237659 (E_RNA) where: Base-Base interactions energy: -411.381 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.003 local terms energy: -143.854305 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -48.148 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: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -556.868104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.868104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.462264 (E_RNA) where: Base-Base interactions energy: -399.156 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.005 local terms energy: -158.301280 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -488.854904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.854904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.818092 (E_RNA) where: Base-Base interactions energy: -359.212 where: short stacking energy: -128.102 Base-Backbone interact. energy: -0.549 local terms energy: -131.056873 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -39.374 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -393.473315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.473315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.000566 (E_RNA) where: Base-Base interactions energy: -284.875 where: short stacking energy: -112.599 Base-Backbone interact. energy: -1.215 local terms energy: -120.910319 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 13.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -429.717858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.717858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.456250 (E_RNA) where: Base-Base interactions energy: -313.641 where: short stacking energy: -112.241 Base-Backbone interact. energy: -1.110 local terms energy: -120.705711 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 5.738 (S_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: 415 Temperature: 0.900000 Total energy: -605.160735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.160735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.402871 (E_RNA) where: Base-Base interactions energy: -439.747 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.000 local terms energy: -165.655237 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -597.343409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.343409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.393436 (E_RNA) where: Base-Base interactions energy: -439.853 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.004 local terms energy: -157.535820 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -595.389504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.389504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.690505 (E_RNA) where: Base-Base interactions energy: -429.336 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.001 local terms energy: -166.353595 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -50.179 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: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -588.941508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.941508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.040943 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.011 local terms energy: -163.816258 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -573.300349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.300349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.737520 (E_RNA) where: Base-Base interactions energy: -416.310 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.007 local terms energy: -157.420783 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -563.070638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.070638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.598847 (E_RNA) where: Base-Base interactions energy: -422.256 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.157 local terms energy: -141.185574 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -551.698164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.698164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.223248 (E_RNA) where: Base-Base interactions energy: -403.869 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.003 local terms energy: -148.351562 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.056 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: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -493.982151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.982151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.846449 (E_RNA) where: Base-Base interactions energy: -359.575 where: short stacking energy: -132.287 Base-Backbone interact. energy: -0.537 local terms energy: -137.734339 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 3.864 (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: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -379.119305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.119305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.033345 (E_RNA) where: Base-Base interactions energy: -281.968 where: short stacking energy: -98.470 Base-Backbone interact. energy: 0.375 local terms energy: -109.440555 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -24.261 Dist. restrs. and SS energy: 11.914 (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: 415 Temperature: 1.350000 Total energy: -400.067912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.067912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.370995 (E_RNA) where: Base-Base interactions energy: -294.416 where: short stacking energy: -110.491 Base-Backbone interact. energy: -0.143 local terms energy: -113.812152 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -33.547 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: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -600.233742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.233742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.466650 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -167.673 Base-Backbone interact. energy: 0.769 local terms energy: -169.622293 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -50.029 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: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -593.551935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.551935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.646464 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.043 local terms energy: -157.484265 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -48.175 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: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -585.341359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.341359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.557827 (E_RNA) where: Base-Base interactions energy: -429.439 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.254 local terms energy: -155.864268 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -572.707030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.707030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.032903 (E_RNA) where: Base-Base interactions energy: -429.223 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.016 local terms energy: -143.794304 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -573.357417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.357417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.060507 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.041 local terms energy: -155.221461 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -558.157655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.157655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.649651 (E_RNA) where: Base-Base interactions energy: -412.100 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.626 local terms energy: -145.923276 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -568.160985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.160985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.407084 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.004 local terms energy: -146.674172 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -500.088942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.088942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.540891 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -144.108 Base-Backbone interact. energy: 0.348 local terms energy: -121.150155 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -410.923735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.923735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.698085 (E_RNA) where: Base-Base interactions energy: -303.074 where: short stacking energy: -107.462 Base-Backbone interact. energy: 0.182 local terms energy: -114.805671 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -393.828210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.828210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.410960 (E_RNA) where: Base-Base interactions energy: -301.327 where: short stacking energy: -110.360 Base-Backbone interact. energy: 1.231 local terms energy: -112.314771 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 18.583 (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: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -601.226341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.226341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.341881 (E_RNA) where: Base-Base interactions energy: -438.385 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.239 local terms energy: -162.717752 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -596.206343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.206343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.481570 (E_RNA) where: Base-Base interactions energy: -439.559 where: short stacking energy: -172.587 Base-Backbone interact. energy: -0.001 local terms energy: -156.921583 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -50.573 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: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -576.070099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.070099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.657955 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.034 local terms energy: -160.007740 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -575.117925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.117925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.328134 (E_RNA) where: Base-Base interactions energy: -422.494 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.183 local terms energy: -153.112864 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -582.829893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.829893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930910 (E_RNA) where: Base-Base interactions energy: -429.735 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.630 local terms energy: -152.866456 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -565.221526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.221526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.447041 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.002 local terms energy: -148.156626 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -45.855 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -559.351546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.351546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.757656 (E_RNA) where: Base-Base interactions energy: -411.658 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.003 local terms energy: -148.096535 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -506.134805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.134805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.453622 (E_RNA) where: Base-Base interactions energy: -372.099 where: short stacking energy: -118.918 Base-Backbone interact. energy: 0.599 local terms energy: -134.953791 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -397.518416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.518416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.985977 (E_RNA) where: Base-Base interactions energy: -307.203 where: short stacking energy: -109.762 Base-Backbone interact. energy: -1.600 local terms energy: -102.183704 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 13.468 (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: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -380.826520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.826520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.843474 (E_RNA) where: Base-Base interactions energy: -289.501 where: short stacking energy: -119.831 Base-Backbone interact. energy: -0.030 local terms energy: -104.311760 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 13.017 (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: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -595.222670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.222670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.548221 (E_RNA) where: Base-Base interactions energy: -427.560 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.160 local terms energy: -167.828411 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -595.255766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.255766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.393425 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.122 local terms energy: -162.193093 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -49.043 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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -591.629653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.629653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.114904 (E_RNA) where: Base-Base interactions energy: -425.275 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.005 local terms energy: -166.834571 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.788 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: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -581.952612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.952612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628674 (E_RNA) where: Base-Base interactions energy: -426.863 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.008 local terms energy: -155.757170 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -49.284 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: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -567.498358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.498358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.893487 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.018 local terms energy: -150.440755 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -565.590152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.590152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.952069 (E_RNA) where: Base-Base interactions energy: -418.525 where: short stacking energy: -155.162 Base-Backbone interact. energy: -0.001 local terms energy: -147.425703 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -560.780430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.780430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.717999 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.282 local terms energy: -145.319625 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -49.053 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: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -521.961576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.961576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.258506 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -142.923 Base-Backbone interact. energy: -1.023 local terms energy: -127.197887 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -405.970466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.970466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.479743 (E_RNA) where: Base-Base interactions energy: -310.879 where: short stacking energy: -110.177 Base-Backbone interact. energy: -0.236 local terms energy: -104.364980 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 9.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -378.705157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.705157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.869874 (E_RNA) where: Base-Base interactions energy: -289.179 where: short stacking energy: -102.407 Base-Backbone interact. energy: 1.368 local terms energy: -104.059582 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 13.165 (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: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -592.002484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.002484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.189732 (E_RNA) where: Base-Base interactions energy: -429.976 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.009 local terms energy: -162.678299 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -594.859966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.859966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.952049 (E_RNA) where: Base-Base interactions energy: -430.025 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.692 local terms energy: -164.235627 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -594.104893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.104893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.906925 (E_RNA) where: Base-Base interactions energy: -434.790 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.003 local terms energy: -160.114188 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -581.780978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.780978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.047634 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.003 local terms energy: -161.171001 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -571.439232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.439232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.698199 (E_RNA) where: Base-Base interactions energy: -412.869 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.001 local terms energy: -158.827361 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -565.095575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.095575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.180811 (E_RNA) where: Base-Base interactions energy: -410.080 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.419 local terms energy: -154.682249 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -558.796867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.796867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.167652 (E_RNA) where: Base-Base interactions energy: -399.768 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.001 local terms energy: -159.398213 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -503.820240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.820240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.735082 (E_RNA) where: Base-Base interactions energy: -369.913 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.725 local terms energy: -135.096359 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -372.858091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.858091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.801245 (E_RNA) where: Base-Base interactions energy: -289.987 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.427 local terms energy: -90.387507 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 7.943 (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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -368.708386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.708386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.103892 (E_RNA) where: Base-Base interactions energy: -264.019 where: short stacking energy: -103.063 Base-Backbone interact. energy: -1.266 local terms energy: -115.818473 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 12.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -608.782947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.782947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.998865 (E_RNA) where: Base-Base interactions energy: -443.478 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.251 local terms energy: -165.270428 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.368 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: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -597.007583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.007583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.271366 (E_RNA) where: Base-Base interactions energy: -433.326 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.002 local terms energy: -163.943165 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -583.198181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.198181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.396463 (E_RNA) where: Base-Base interactions energy: -433.420 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.141 local terms energy: -150.508446 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -589.267118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.267118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.920880 (E_RNA) where: Base-Base interactions energy: -434.419 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.001 local terms energy: -155.500987 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -51.146 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: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -570.933008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.933008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.148305 (E_RNA) where: Base-Base interactions energy: -413.794 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.160 local terms energy: -157.923145 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -552.245318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.245318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.659073 (E_RNA) where: Base-Base interactions energy: -405.316 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.001 local terms energy: -147.683960 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -563.012291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.012291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.197440 (E_RNA) where: Base-Base interactions energy: -402.818 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.001 local terms energy: -160.378246 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -502.148812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.148812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.143941 (E_RNA) where: Base-Base interactions energy: -373.678 where: short stacking energy: -133.049 Base-Backbone interact. energy: -0.986 local terms energy: -128.479482 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -373.628337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.628337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.967746 (E_RNA) where: Base-Base interactions energy: -286.400 where: short stacking energy: -97.466 Base-Backbone interact. energy: 0.416 local terms energy: -97.983586 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -373.862861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.862861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.311351 (E_RNA) where: Base-Base interactions energy: -273.046 where: short stacking energy: -94.371 Base-Backbone interact. energy: -0.307 local terms energy: -121.958046 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 21.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -594.702271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.702271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.769814 (E_RNA) where: Base-Base interactions energy: -438.519 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.052 local terms energy: -156.199170 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -582.515136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.586886 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.005 local terms energy: -158.042300 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -590.542844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.542844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.700757 (E_RNA) where: Base-Base interactions energy: -428.746 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.002 local terms energy: -163.033719 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -582.907463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.907463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.758159 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.001 local terms energy: -164.945669 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -573.140635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.140635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.542436 (E_RNA) where: Base-Base interactions energy: -429.448 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.001 local terms energy: -144.094099 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -566.790025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.790025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580783 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.003 local terms energy: -152.672906 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -47.038 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -539.848431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.848431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.231205 (E_RNA) where: Base-Base interactions energy: -411.527 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.001 local terms energy: -128.786816 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.383 (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: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -511.637969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.637969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.765329 (E_RNA) where: Base-Base interactions energy: -381.359 where: short stacking energy: -143.078 Base-Backbone interact. energy: 3.314 local terms energy: -136.720754 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -411.683823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.683823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.425575 (E_RNA) where: Base-Base interactions energy: -299.323 where: short stacking energy: -106.529 Base-Backbone interact. energy: 0.873 local terms energy: -123.975521 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 10.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -374.556138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.556138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.287081 (E_RNA) where: Base-Base interactions energy: -274.630 where: short stacking energy: -111.890 Base-Backbone interact. energy: -1.226 local terms energy: -110.430502 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 11.731 (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: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -602.698322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.698322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.529738 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.001 local terms energy: -166.546280 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.458 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: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -595.350338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.845987 (E_RNA) where: Base-Base interactions energy: -436.741 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.012 local terms energy: -159.092835 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -50.871 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: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -578.131241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.131241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594916 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.002 local terms energy: -153.513219 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -49.125 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: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -576.206519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.206519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.525799 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.044 local terms energy: -154.332456 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.753 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -574.792364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.792364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.962906 (E_RNA) where: Base-Base interactions energy: -425.202 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.001 local terms energy: -149.760191 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -572.575743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.575743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.221357 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.003 local terms energy: -158.701844 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -560.206943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.206943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778736 (E_RNA) where: Base-Base interactions energy: -409.475 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.002 local terms energy: -151.301830 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -50.512 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: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -512.605397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.605397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.905798 (E_RNA) where: Base-Base interactions energy: -393.366 where: short stacking energy: -147.971 Base-Backbone interact. energy: 0.066 local terms energy: -120.605997 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -392.621305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.621305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.076250 (E_RNA) where: Base-Base interactions energy: -293.792 where: short stacking energy: -102.874 Base-Backbone interact. energy: -0.736 local terms energy: -106.547520 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -379.169696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.169696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.346229 (E_RNA) where: Base-Base interactions energy: -280.209 where: short stacking energy: -102.935 Base-Backbone interact. energy: -1.469 local terms energy: -108.667452 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 11.177 (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: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -603.702094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.702094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.769517 (E_RNA) where: Base-Base interactions energy: -435.265 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.006 local terms energy: -168.573273 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -593.377289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.377289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.027716 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.001 local terms energy: -160.704566 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.515 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: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -600.316041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.316041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.106178 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.002 local terms energy: -161.745453 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -576.907029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.907029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.129724 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.322 local terms energy: -150.625329 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -569.222685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.222685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.840201 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.239 local terms energy: -151.008386 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -553.524084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.524084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.699196 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.001 local terms energy: -141.159709 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -571.066719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.066719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.189170 (E_RNA) where: Base-Base interactions energy: -419.568 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.012 local terms energy: -151.609737 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -492.745263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.745263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.037073 (E_RNA) where: Base-Base interactions energy: -366.681 where: short stacking energy: -130.596 Base-Backbone interact. energy: -1.888 local terms energy: -128.468241 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -399.853754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.853754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.040959 (E_RNA) where: Base-Base interactions energy: -302.953 where: short stacking energy: -112.917 Base-Backbone interact. energy: -0.174 local terms energy: -108.914243 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 12.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -372.812093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.812093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.521864 (E_RNA) where: Base-Base interactions energy: -279.312 where: short stacking energy: -106.343 Base-Backbone interact. energy: -0.716 local terms energy: -103.494325 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 10.710 (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: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -599.828759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.828759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.025931 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.701 local terms energy: -167.243946 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.557 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: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -590.199336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.199336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.463123 (E_RNA) where: Base-Base interactions energy: -429.633 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.001 local terms energy: -160.828935 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -51.041 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: 424 Temperature: 1.000000 Total energy: -588.351242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.351242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.849299 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.001 local terms energy: -161.038359 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.460 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: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -587.625087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.625087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.071692 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.004 local terms energy: -156.916857 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -572.006431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.006431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.099714 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.001 local terms energy: -143.515627 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.478 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: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -556.688307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.688307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.217897 (E_RNA) where: Base-Base interactions energy: -411.149 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.003 local terms energy: -146.065410 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -563.815291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.815291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110486 (E_RNA) where: Base-Base interactions energy: -415.677 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.183 local terms energy: -148.251049 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -513.344971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.344971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.710145 (E_RNA) where: Base-Base interactions energy: -369.245 where: short stacking energy: -136.328 Base-Backbone interact. energy: -2.223 local terms energy: -143.242082 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -38.918 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: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -408.130651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.130651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.748839 (E_RNA) where: Base-Base interactions energy: -298.373 where: short stacking energy: -105.639 Base-Backbone interact. energy: 1.942 local terms energy: -126.318001 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 14.618 (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: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -395.708960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.708960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.966062 (E_RNA) where: Base-Base interactions energy: -303.292 where: short stacking energy: -97.197 Base-Backbone interact. energy: -0.371 local terms energy: -100.327755 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -592.048089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.048089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.125983 (E_RNA) where: Base-Base interactions energy: -440.773 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.280 local terms energy: -151.073113 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -48.885 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: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -601.597153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.597153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.871090 (E_RNA) where: Base-Base interactions energy: -431.630 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.200 local terms energy: -170.041406 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -590.437706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.437706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.002539 (E_RNA) where: Base-Base interactions energy: -422.413 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.001 local terms energy: -168.589153 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -50.036 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: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -575.709789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.709789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.868098 (E_RNA) where: Base-Base interactions energy: -424.361 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.280 local terms energy: -151.227272 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -47.321 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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -572.546819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.546819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.275956 (E_RNA) where: Base-Base interactions energy: -417.154 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.002 local terms energy: -156.120034 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.073 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: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -572.418402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.418402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.652591 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.006 local terms energy: -147.829192 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -550.940595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.940595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.400267 (E_RNA) where: Base-Base interactions energy: -414.120 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.013 local terms energy: -138.580692 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -509.969566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.969566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.626853 (E_RNA) where: Base-Base interactions energy: -386.003 where: short stacking energy: -148.378 Base-Backbone interact. energy: 0.888 local terms energy: -127.511294 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -401.101775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.101775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.697786 (E_RNA) where: Base-Base interactions energy: -314.853 where: short stacking energy: -115.511 Base-Backbone interact. energy: -0.725 local terms energy: -94.120294 where: bonds (distance) C4'-P energy: -8.947 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -357.269629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.269629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.027270 (E_RNA) where: Base-Base interactions energy: -267.378 where: short stacking energy: -92.339 Base-Backbone interact. energy: -0.118 local terms energy: -102.018555 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 11.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -601.314112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.478745 (E_RNA) where: Base-Base interactions energy: -441.121 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.198 local terms energy: -160.159923 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -50.857 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: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -594.280036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.280036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.486479 (E_RNA) where: Base-Base interactions energy: -439.796 where: short stacking energy: -172.394 Base-Backbone interact. energy: -0.007 local terms energy: -154.683191 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -48.735 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: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -589.428931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.428931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691562 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.004 local terms energy: -156.645043 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -578.821422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.177993 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.004 local terms energy: -158.223109 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -569.519773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.519773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.805807 (E_RNA) where: Base-Base interactions energy: -427.999 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.001 local terms energy: -141.805803 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -48.779 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: 426 Temperature: 1.150000 Total energy: -565.726398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.726398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.086731 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.003 local terms energy: -148.092609 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -522.408220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.408220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.071145 (E_RNA) where: Base-Base interactions energy: -392.229 where: short stacking energy: -142.003 Base-Backbone interact. energy: -0.174 local terms energy: -130.668258 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -41.521 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: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -550.174578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.174578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.443759 (E_RNA) where: Base-Base interactions energy: -405.957 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.045 local terms energy: -144.441854 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -379.864161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.864161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.384130 (E_RNA) where: Base-Base interactions energy: -277.349 where: short stacking energy: -88.911 Base-Backbone interact. energy: 1.109 local terms energy: -120.125219 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 14.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -382.976270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.976270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.530736 (E_RNA) where: Base-Base interactions energy: -267.542 where: short stacking energy: -94.503 Base-Backbone interact. energy: -1.678 local terms energy: -120.310213 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -596.652423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.652423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.854908 (E_RNA) where: Base-Base interactions energy: -442.023 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.123 local terms energy: -154.708466 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -596.457507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.457507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.283338 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.246 local terms energy: -162.943917 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -590.302032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.302032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.100186 (E_RNA) where: Base-Base interactions energy: -423.021 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.391 local terms energy: -167.688170 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -581.313362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.313362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.937039 (E_RNA) where: Base-Base interactions energy: -426.352 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.043 local terms energy: -155.542614 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.589 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: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -572.293140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.293140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.232687 (E_RNA) where: Base-Base interactions energy: -421.182 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.002 local terms energy: -152.048878 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.390 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: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -570.506546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.506546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.655402 (E_RNA) where: Base-Base interactions energy: -412.494 where: short stacking energy: -160.253 Base-Backbone interact. energy: 0.328 local terms energy: -158.768394 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -527.425425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.425425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.291960 (E_RNA) where: Base-Base interactions energy: -390.253 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.956 local terms energy: -138.083356 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -39.360 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: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -559.612061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.612061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.075597 (E_RNA) where: Base-Base interactions energy: -410.189 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.006 local terms energy: -149.879693 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -413.717211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.717211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.968275 (E_RNA) where: Base-Base interactions energy: -320.508 where: short stacking energy: -124.625 Base-Backbone interact. energy: -0.585 local terms energy: -105.875438 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 13.251 (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: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -392.275115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.275115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.055537 (E_RNA) where: Base-Base interactions energy: -295.763 where: short stacking energy: -110.111 Base-Backbone interact. energy: 0.573 local terms energy: -106.865883 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 9.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -596.166517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.166517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.435634 (E_RNA) where: Base-Base interactions energy: -434.124 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.005 local terms energy: -162.306107 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.560 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: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -587.767257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.767257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.714768 (E_RNA) where: Base-Base interactions energy: -433.135 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.163 local terms energy: -156.417167 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -585.495290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.495290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.515887 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.002 local terms energy: -158.863660 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.862 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: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -579.492854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.492854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694529 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.128 local terms energy: -154.596714 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -558.642010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.642010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.848614 (E_RNA) where: Base-Base interactions energy: -412.901 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.042 local terms energy: -145.905359 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -560.930845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.930845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.541873 (E_RNA) where: Base-Base interactions energy: -414.782 where: short stacking energy: -156.864 Base-Backbone interact. energy: -0.124 local terms energy: -148.749897 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -554.934939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.934939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.597763 (E_RNA) where: Base-Base interactions energy: -401.649 where: short stacking energy: -154.473 Base-Backbone interact. energy: -0.001 local terms energy: -153.948604 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -48.479 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: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -516.558587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.558587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.441653 (E_RNA) where: Base-Base interactions energy: -398.502 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.134 local terms energy: -120.805722 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 2.883 (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: 428 Temperature: 1.300000 Total energy: -393.782009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.782009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.242141 (E_RNA) where: Base-Base interactions energy: -287.603 where: short stacking energy: -98.646 Base-Backbone interact. energy: -0.017 local terms energy: -111.622406 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -24.379 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: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -403.448356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.448356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.832366 (E_RNA) where: Base-Base interactions energy: -304.867 where: short stacking energy: -108.869 Base-Backbone interact. energy: 0.215 local terms energy: -110.180493 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 11.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -593.050661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.050661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.099074 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.131 local terms energy: -165.956999 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -605.944583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.944583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.082850 (E_RNA) where: Base-Base interactions energy: -440.203 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.001 local terms energy: -165.879462 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.934 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: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -590.744261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.744261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.121276 (E_RNA) where: Base-Base interactions energy: -431.886 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.002 local terms energy: -159.233564 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -571.394941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.394941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.587906 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.005 local terms energy: -153.736453 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -573.311590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.311590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.518008 (E_RNA) where: Base-Base interactions energy: -421.229 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.001 local terms energy: -152.288139 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -577.299686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.299686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.625257 (E_RNA) where: Base-Base interactions energy: -421.809 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.002 local terms energy: -155.814354 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -48.520 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: 429 Temperature: 1.200000 Total energy: -559.204823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.204823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.860041 (E_RNA) where: Base-Base interactions energy: -402.016 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.001 local terms energy: -157.843279 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -50.573 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: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -513.399034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.399034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.301268 (E_RNA) where: Base-Base interactions energy: -386.026 where: short stacking energy: -142.554 Base-Backbone interact. energy: -0.508 local terms energy: -127.767371 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -422.100590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.100590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.536353 (E_RNA) where: Base-Base interactions energy: -323.018 where: short stacking energy: -98.221 Base-Backbone interact. energy: 0.434 local terms energy: -105.952529 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: 6.436 (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: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -386.455093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.455093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.362304 (E_RNA) where: Base-Base interactions energy: -291.411 where: short stacking energy: -103.303 Base-Backbone interact. energy: -0.864 local terms energy: -107.086456 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 12.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -599.648235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.648235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.846675 (E_RNA) where: Base-Base interactions energy: -440.268 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.000 local terms energy: -161.285690 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -585.661075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.661075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.154347 (E_RNA) where: Base-Base interactions energy: -428.159 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.001 local terms energy: -157.994285 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.230 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: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -577.599261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.599261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.065571 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.176 local terms energy: -142.278366 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -45.978 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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -587.172394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.172394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.454992 (E_RNA) where: Base-Base interactions energy: -433.223 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.001 local terms energy: -154.230441 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -571.752765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.752765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.021198 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.000 local terms energy: -152.975462 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -570.610692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.610692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.990992 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.003 local terms energy: -151.078777 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -548.707570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.707570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.434536 (E_RNA) where: Base-Base interactions energy: -405.069 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.006 local terms energy: -144.359287 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -511.552728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.552728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.145194 (E_RNA) where: Base-Base interactions energy: -382.523 where: short stacking energy: -140.203 Base-Backbone interact. energy: 0.697 local terms energy: -131.318570 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -418.814749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.814749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.951229 (E_RNA) where: Base-Base interactions energy: -313.856 where: short stacking energy: -116.704 Base-Backbone interact. energy: 0.932 local terms energy: -115.027535 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 9.136 (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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -357.099019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.099019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.507090 (E_RNA) where: Base-Base interactions energy: -282.309 where: short stacking energy: -95.494 Base-Backbone interact. energy: 2.421 local terms energy: -88.669783 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 9.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -595.056841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.056841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.301860 (E_RNA) where: Base-Base interactions energy: -432.314 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.003 local terms energy: -162.984422 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -587.013862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.013862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.364624 (E_RNA) where: Base-Base interactions energy: -438.863 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.043 local terms energy: -148.458495 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -48.306 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: 431 Temperature: 1.000000 Total energy: -582.622623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.622623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.798507 (E_RNA) where: Base-Base interactions energy: -425.119 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.003 local terms energy: -157.676878 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.858 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: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -594.294695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.294695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.659264 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.053 local terms energy: -166.855598 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -46.619 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: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -574.715416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.715416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.096991 (E_RNA) where: Base-Base interactions energy: -419.524 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.001 local terms energy: -155.572457 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -566.342744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.342744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.642018 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.240 local terms energy: -147.660798 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.621 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: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -555.188922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.188922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.503579 (E_RNA) where: Base-Base interactions energy: -417.351 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.125 local terms energy: -138.127674 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -436.286398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.286398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.602537 (E_RNA) where: Base-Base interactions energy: -324.556 where: short stacking energy: -110.158 Base-Backbone interact. energy: 4.747 local terms energy: -123.792843 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -495.231700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.231700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.987276 (E_RNA) where: Base-Base interactions energy: -372.233 where: short stacking energy: -141.002 Base-Backbone interact. energy: -1.760 local terms energy: -121.994076 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -346.140150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.140150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.026794 (E_RNA) where: Base-Base interactions energy: -253.200 where: short stacking energy: -84.074 Base-Backbone interact. energy: -0.554 local terms energy: -108.386537 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 15.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -595.419928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.419928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.712902 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.001 local terms energy: -164.377015 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -592.625083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.625083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.081446 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.032 local terms energy: -164.138460 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -49.952 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -576.384904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.384904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.728693 (E_RNA) where: Base-Base interactions energy: -420.648 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.006 local terms energy: -156.075476 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -49.163 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: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -582.110616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.110616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.332027 (E_RNA) where: Base-Base interactions energy: -421.573 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.076 local terms energy: -160.682918 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -574.896343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.896343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.030978 (E_RNA) where: Base-Base interactions energy: -423.999 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.009 local terms energy: -151.023599 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -565.736987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.736987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.315744 (E_RNA) where: Base-Base interactions energy: -422.950 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.001 local terms energy: -143.365110 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -549.950355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.950355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.489124 (E_RNA) where: Base-Base interactions energy: -400.920 where: short stacking energy: -153.634 Base-Backbone interact. energy: -0.015 local terms energy: -149.554863 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -436.365832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.365832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.578266 (E_RNA) where: Base-Base interactions energy: -325.548 where: short stacking energy: -123.639 Base-Backbone interact. energy: 1.027 local terms energy: -120.057132 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 8.212 (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: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -494.109558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.109558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.416577 (E_RNA) where: Base-Base interactions energy: -382.975 where: short stacking energy: -141.829 Base-Backbone interact. energy: 4.598 local terms energy: -118.039442 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -38.261 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: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -387.143438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.143438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.192454 (E_RNA) where: Base-Base interactions energy: -293.166 where: short stacking energy: -103.987 Base-Backbone interact. energy: 1.794 local terms energy: -110.820508 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 15.049 (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: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -594.317253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.317253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.342711 (E_RNA) where: Base-Base interactions energy: -440.586 where: short stacking energy: -169.939 Base-Backbone interact. energy: -0.082 local terms energy: -154.134574 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -593.858256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.858256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.902716 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.616 local terms energy: -163.171088 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -565.204441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.204441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.503973 (E_RNA) where: Base-Base interactions energy: -412.015 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.003 local terms energy: -153.486140 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -571.860961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.860961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.163889 (E_RNA) where: Base-Base interactions energy: -416.519 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.001 local terms energy: -155.643680 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -579.314440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.314440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.594539 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.002 local terms energy: -152.559342 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -571.484953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.484953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.977258 (E_RNA) where: Base-Base interactions energy: -429.099 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.020 local terms energy: -142.858426 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -558.110796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.110796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.544597 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.015 local terms energy: -136.239384 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -497.000026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.000026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.071481 (E_RNA) where: Base-Base interactions energy: -372.345 where: short stacking energy: -130.331 Base-Backbone interact. energy: 1.355 local terms energy: -127.081735 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -401.476388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.476388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.963575 (E_RNA) where: Base-Base interactions energy: -293.273 where: short stacking energy: -100.863 Base-Backbone interact. energy: -1.231 local terms energy: -117.460129 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 10.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -365.743397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.743397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.805698 (E_RNA) where: Base-Base interactions energy: -280.093 where: short stacking energy: -101.001 Base-Backbone interact. energy: 0.840 local terms energy: -106.553109 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 20.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -603.813458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.813458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.606525 (E_RNA) where: Base-Base interactions energy: -440.300 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.000 local terms energy: -164.306513 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -582.424698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.424698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665054 (E_RNA) where: Base-Base interactions energy: -424.315 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.001 local terms energy: -158.349484 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -583.444470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.444470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.773344 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.611 local terms energy: -154.831941 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -47.390 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: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -571.017069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.017069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.641709 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.001 local terms energy: -149.159014 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.271 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: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -573.590962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.590962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.546650 (E_RNA) where: Base-Base interactions energy: -413.893 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.006 local terms energy: -161.368891 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -559.556002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.556002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.075763 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.001 local terms energy: -135.648819 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.248 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: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -556.638181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.638181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.169185 (E_RNA) where: Base-Base interactions energy: -417.794 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.011 local terms energy: -140.115418 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -480.800667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.800667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.162729 (E_RNA) where: Base-Base interactions energy: -360.769 where: short stacking energy: -137.638 Base-Backbone interact. energy: 0.694 local terms energy: -124.088154 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -398.250207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.250207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.511950 (E_RNA) where: Base-Base interactions energy: -299.400 where: short stacking energy: -93.916 Base-Backbone interact. energy: 0.870 local terms energy: -108.981858 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 9.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -400.352391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.352391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.172787 (E_RNA) where: Base-Base interactions energy: -292.646 where: short stacking energy: -106.923 Base-Backbone interact. energy: -0.249 local terms energy: -120.298838 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 12.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -597.274612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.274612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.639640 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.299 local terms energy: -163.152336 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -589.501971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.501971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.967038 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.001 local terms energy: -162.455842 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.048 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: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -589.926862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.926862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.359610 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.001 local terms energy: -162.466411 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -580.623551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011407 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.009 local terms energy: -164.021028 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.622 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: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -561.725362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.725362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.060998 (E_RNA) where: Base-Base interactions energy: -415.819 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.157 local terms energy: -146.084858 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -47.628 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: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -574.016266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.016266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.427771 (E_RNA) where: Base-Base interactions energy: -418.341 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.006 local terms energy: -156.189218 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -566.378579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.378579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.828875 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.002 local terms energy: -155.530205 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -397.640675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.640675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.223090 (E_RNA) where: Base-Base interactions energy: -316.760 where: short stacking energy: -108.328 Base-Backbone interact. energy: 3.177 local terms energy: -96.640196 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -11.033 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 12.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -477.683711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.683711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.335547 (E_RNA) where: Base-Base interactions energy: -358.193 where: short stacking energy: -130.500 Base-Backbone interact. energy: -0.401 local terms energy: -121.741177 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -388.938766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.938766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.119910 (E_RNA) where: Base-Base interactions energy: -294.485 where: short stacking energy: -109.793 Base-Backbone interact. energy: -0.274 local terms energy: -101.361284 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -605.996226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.996226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.768983 (E_RNA) where: Base-Base interactions energy: -436.047 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.001 local terms energy: -170.720972 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -51.521 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: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -587.085603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.085603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.582081 (E_RNA) where: Base-Base interactions energy: -432.602 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.216 local terms energy: -156.377689 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -595.129821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.129821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.617634 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.001 local terms energy: -164.557312 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -50.964 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: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -576.202885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.202885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.884034 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.001 local terms energy: -147.891624 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -49.730 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: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -579.131914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.131914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.613393 (E_RNA) where: Base-Base interactions energy: -419.958 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.002 local terms energy: -159.653890 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -549.144374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.144374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.757958 (E_RNA) where: Base-Base interactions energy: -405.646 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.003 local terms energy: -144.108865 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -561.973044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.973044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.526376 (E_RNA) where: Base-Base interactions energy: -411.294 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.125 local terms energy: -151.107227 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -46.755 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: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -409.904552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.904552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.258648 (E_RNA) where: Base-Base interactions energy: -315.620 where: short stacking energy: -127.648 Base-Backbone interact. energy: 7.579 local terms energy: -115.217021 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 13.354 (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: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -479.835684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.835684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.254642 (E_RNA) where: Base-Base interactions energy: -357.105 where: short stacking energy: -133.358 Base-Backbone interact. energy: 0.836 local terms energy: -129.984874 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -354.750680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.750680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.205254 (E_RNA) where: Base-Base interactions energy: -258.069 where: short stacking energy: -89.177 Base-Backbone interact. energy: 2.452 local terms energy: -108.588246 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 9.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -606.856462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.856462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.204221 (E_RNA) where: Base-Base interactions energy: -444.979 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.043 local terms energy: -162.181992 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -591.126710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.126710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.429853 (E_RNA) where: Base-Base interactions energy: -427.196 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.004 local terms energy: -166.250243 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -585.182126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.182126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.758866 (E_RNA) where: Base-Base interactions energy: -427.478 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.130 local terms energy: -160.020339 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -583.573610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.028291 (E_RNA) where: Base-Base interactions energy: -425.043 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.042 local terms energy: -158.943475 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -50.284 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: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -558.294963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.294963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.049799 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.004 local terms energy: -148.632410 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -570.942350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.942350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.140657 (E_RNA) where: Base-Base interactions energy: -426.284 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.001 local terms energy: -144.856046 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -550.979313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.979313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.458882 (E_RNA) where: Base-Base interactions energy: -413.309 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.002 local terms energy: -138.148488 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -503.800494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.800494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.703453 (E_RNA) where: Base-Base interactions energy: -367.598 where: short stacking energy: -139.332 Base-Backbone interact. energy: -0.786 local terms energy: -137.318632 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -397.344213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.344213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.895361 (E_RNA) where: Base-Base interactions energy: -295.486 where: short stacking energy: -102.843 Base-Backbone interact. energy: 1.672 local terms energy: -118.081155 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 14.551 (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: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -368.863492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.863492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.601053 (E_RNA) where: Base-Base interactions energy: -285.630 where: short stacking energy: -97.331 Base-Backbone interact. energy: -0.320 local terms energy: -99.651282 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 16.738 (S_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: 438 Temperature: 0.900000 Total energy: -596.712251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.712251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.078879 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.003 local terms energy: -163.138624 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -51.551 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: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -608.783114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.783114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.829553 (E_RNA) where: Base-Base interactions energy: -437.812 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.000 local terms energy: -171.016683 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -588.290545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.290545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.408284 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.042 local terms energy: -154.339650 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -579.304051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.304051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.420965 (E_RNA) where: Base-Base interactions energy: -425.351 where: short stacking energy: -164.709 Base-Backbone interact. energy: 2.397 local terms energy: -157.253321 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -574.512082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.512082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.545622 (E_RNA) where: Base-Base interactions energy: -420.497 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.008 local terms energy: -154.140074 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -557.680723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.680723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.021575 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -150.653 Base-Backbone interact. energy: -0.000 local terms energy: -151.391555 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -520.407290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.407290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.871301 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -147.299 Base-Backbone interact. energy: -0.305 local terms energy: -125.135604 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -548.568118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.568118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.415903 (E_RNA) where: Base-Base interactions energy: -405.988 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.702 local terms energy: -142.725994 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -402.747123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.747123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.266294 (E_RNA) where: Base-Base interactions energy: -304.373 where: short stacking energy: -99.182 Base-Backbone interact. energy: 5.191 local terms energy: -113.084665 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 9.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -365.846834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.846834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.936557 (E_RNA) where: Base-Base interactions energy: -273.128 where: short stacking energy: -99.322 Base-Backbone interact. energy: -1.384 local terms energy: -105.425512 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 14.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -599.919292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.919292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104928 (E_RNA) where: Base-Base interactions energy: -434.291 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.005 local terms energy: -165.809177 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -590.921287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.921287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.030497 (E_RNA) where: Base-Base interactions energy: -426.615 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.001 local terms energy: -164.414644 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.882 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: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -589.114041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.114041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.302621 (E_RNA) where: Base-Base interactions energy: -432.074 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.001 local terms energy: -157.226921 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -49.200 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: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -584.082902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.082902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.420478 (E_RNA) where: Base-Base interactions energy: -430.219 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.012 local terms energy: -154.189042 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -572.045007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.045007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.525019 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.005 local terms energy: -148.672312 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -555.005432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.005432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.086353 (E_RNA) where: Base-Base interactions energy: -415.227 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.005 local terms energy: -140.855147 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 1.081 (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: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -512.759996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.759996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.755832 (E_RNA) where: Base-Base interactions energy: -387.583 where: short stacking energy: -140.816 Base-Backbone interact. energy: 3.125 local terms energy: -129.297639 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -40.348 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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -553.153161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.153161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.041029 (E_RNA) where: Base-Base interactions energy: -403.256 where: short stacking energy: -153.442 Base-Backbone interact. energy: -0.001 local terms energy: -150.784432 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -399.595314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.595314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.726822 (E_RNA) where: Base-Base interactions energy: -290.388 where: short stacking energy: -102.244 Base-Backbone interact. energy: -0.113 local terms energy: -121.226295 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 12.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -374.808424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.808424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.234612 (E_RNA) where: Base-Base interactions energy: -290.721 where: short stacking energy: -99.382 Base-Backbone interact. energy: -1.040 local terms energy: -93.472743 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -3.865 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 10.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -604.789165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.789165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.835607 (E_RNA) where: Base-Base interactions energy: -440.687 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.041 local terms energy: -164.107255 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -595.740407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.740407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.006512 (E_RNA) where: Base-Base interactions energy: -437.388 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.003 local terms energy: -158.614853 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -49.241 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: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -591.721883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.721883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.056137 (E_RNA) where: Base-Base interactions energy: -434.727 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.001 local terms energy: -157.327369 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.020 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: 440 Temperature: 1.050000 Total energy: -584.432826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.432826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.664783 (E_RNA) where: Base-Base interactions energy: -426.576 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.000 local terms energy: -158.088262 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -561.195650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.195650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.808791 (E_RNA) where: Base-Base interactions energy: -414.193 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.002 local terms energy: -147.614112 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -46.647 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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -566.253709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.253709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.646575 (E_RNA) where: Base-Base interactions energy: -418.344 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.006 local terms energy: -149.432168 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -557.541018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.541018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.426187 (E_RNA) where: Base-Base interactions energy: -410.008 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.046 local terms energy: -148.371644 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -47.176 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: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -507.019734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.019734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.860733 (E_RNA) where: Base-Base interactions energy: -374.978 where: short stacking energy: -139.548 Base-Backbone interact. energy: -0.790 local terms energy: -132.092853 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -38.117 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: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -383.849938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.849938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.126738 (E_RNA) where: Base-Base interactions energy: -293.785 where: short stacking energy: -101.587 Base-Backbone interact. energy: 0.765 local terms energy: -106.327917 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 14.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -371.859071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.859071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.937369 (E_RNA) where: Base-Base interactions energy: -287.661 where: short stacking energy: -107.600 Base-Backbone interact. energy: 0.703 local terms energy: -92.979363 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 8.078 (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: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -599.504573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.504573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.901130 (E_RNA) where: Base-Base interactions energy: -434.220 where: short stacking energy: -166.704 Base-Backbone interact. energy: -1.152 local terms energy: -164.529569 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -51.636 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: 441 Temperature: 0.950000 Total energy: -599.256654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.256654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.861723 (E_RNA) where: Base-Base interactions energy: -430.232 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.291 local terms energy: -169.339292 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -50.987 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: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -591.310172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.310172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.999075 (E_RNA) where: Base-Base interactions energy: -429.659 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.000 local terms energy: -162.580426 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -568.247416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.247416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.362345 (E_RNA) where: Base-Base interactions energy: -422.157 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.257 local terms energy: -145.948586 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -573.793737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.793737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.169942 (E_RNA) where: Base-Base interactions energy: -428.856 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.002 local terms energy: -145.312127 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -48.879 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: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -568.507839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.507839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.098704 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.158 local terms energy: -146.419822 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -551.399978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.399978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.100989 (E_RNA) where: Base-Base interactions energy: -402.980 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.321 local terms energy: -148.799403 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -514.161710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.161710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.937245 (E_RNA) where: Base-Base interactions energy: -384.052 where: short stacking energy: -144.145 Base-Backbone interact. energy: -1.315 local terms energy: -130.570169 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -380.960886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.960886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.290477 (E_RNA) where: Base-Base interactions energy: -275.902 where: short stacking energy: -99.268 Base-Backbone interact. energy: -0.974 local terms energy: -118.414451 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 14.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -354.947380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.947380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.019069 (E_RNA) where: Base-Base interactions energy: -262.681 where: short stacking energy: -90.288 Base-Backbone interact. energy: 3.889 local terms energy: -106.227255 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -604.839464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.839464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.931885 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.042 local terms energy: -165.252439 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -589.439344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.439344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.702618 (E_RNA) where: Base-Base interactions energy: -443.313 where: short stacking energy: -173.535 Base-Backbone interact. energy: -0.009 local terms energy: -146.380289 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -48.468 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: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -574.595208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.595208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.768534 (E_RNA) where: Base-Base interactions energy: -431.267 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.035 local terms energy: -143.466719 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -572.305996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.053853 (E_RNA) where: Base-Base interactions energy: -421.526 where: short stacking energy: -161.374 Base-Backbone interact. energy: 0.064 local terms energy: -151.591688 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.537 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: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -572.554584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.554584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.785170 (E_RNA) where: Base-Base interactions energy: -421.079 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.001 local terms energy: -151.705429 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -50.531 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: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -568.106924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.106924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.740162 (E_RNA) where: Base-Base interactions energy: -417.374 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.001 local terms energy: -151.365142 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -48.470 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: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -560.079935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.079935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.315304 (E_RNA) where: Base-Base interactions energy: -418.647 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.002 local terms energy: -141.666356 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -500.850014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.850014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.550512 (E_RNA) where: Base-Base interactions energy: -374.781 where: short stacking energy: -138.049 Base-Backbone interact. energy: 0.336 local terms energy: -128.105923 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -375.677157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.677157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.021729 (E_RNA) where: Base-Base interactions energy: -275.629 where: short stacking energy: -104.107 Base-Backbone interact. energy: -0.084 local terms energy: -115.308958 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 15.345 (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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -401.065431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.065431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.837048 (E_RNA) where: Base-Base interactions energy: -303.393 where: short stacking energy: -109.986 Base-Backbone interact. energy: -0.526 local terms energy: -106.918353 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 9.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -604.859513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.859513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.164233 (E_RNA) where: Base-Base interactions energy: -437.896 where: short stacking energy: -170.986 Base-Backbone interact. energy: -0.000 local terms energy: -168.751707 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -590.766876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.766876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.390922 (E_RNA) where: Base-Base interactions energy: -431.070 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.123 local terms energy: -160.197720 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -49.609 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: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -578.381032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.381032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.796863 (E_RNA) where: Base-Base interactions energy: -423.069 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.139 local terms energy: -155.630543 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -579.200956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.556315 (E_RNA) where: Base-Base interactions energy: -434.223 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.001 local terms energy: -145.332634 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -46.115 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: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -574.981716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.981716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.033482 (E_RNA) where: Base-Base interactions energy: -422.576 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.004 local terms energy: -156.290819 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.837 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -593.068299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.068299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.236160 (E_RNA) where: Base-Base interactions energy: -426.107 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.239 local terms energy: -166.890192 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -550.943507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.943507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.195005 (E_RNA) where: Base-Base interactions energy: -412.009 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.006 local terms energy: -139.180745 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -494.421661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.421661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.155617 (E_RNA) where: Base-Base interactions energy: -370.115 where: short stacking energy: -133.738 Base-Backbone interact. energy: 1.023 local terms energy: -126.064015 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -399.143890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.143890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.743691 (E_RNA) where: Base-Base interactions energy: -296.188 where: short stacking energy: -88.316 Base-Backbone interact. energy: -1.724 local terms energy: -110.832363 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -7.142 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 9.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -466.893562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.893562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.487531 (E_RNA) where: Base-Base interactions energy: -354.368 where: short stacking energy: -125.767 Base-Backbone interact. energy: -0.813 local terms energy: -115.306491 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -604.875850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.875850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.352330 (E_RNA) where: Base-Base interactions energy: -441.992 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.642 local terms energy: -162.718575 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -52.908 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: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -591.376981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.376981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.550031 (E_RNA) where: Base-Base interactions energy: -427.577 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.002 local terms energy: -163.970130 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -580.240666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.240666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.441194 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.002 local terms energy: -148.993355 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -47.193 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: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -576.157345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.157345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.445277 (E_RNA) where: Base-Base interactions energy: -427.638 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.591 local terms energy: -148.216947 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -573.354270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.354270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.616209 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.001 local terms energy: -152.126144 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -572.570984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.570984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.012505 (E_RNA) where: Base-Base interactions energy: -423.578 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.611 local terms energy: -148.823359 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -557.103149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.103149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.520632 (E_RNA) where: Base-Base interactions energy: -411.073 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.003 local terms energy: -146.444299 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -502.032845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.032845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.197760 (E_RNA) where: Base-Base interactions energy: -369.382 where: short stacking energy: -133.582 Base-Backbone interact. energy: -0.256 local terms energy: -134.559546 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 2.165 (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: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -479.690936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.690936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.717289 (E_RNA) where: Base-Base interactions energy: -366.302 where: short stacking energy: -129.228 Base-Backbone interact. energy: 0.158 local terms energy: -116.573192 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 3.026 (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: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -398.684241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.684241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.054222 (E_RNA) where: Base-Base interactions energy: -311.640 where: short stacking energy: -102.175 Base-Backbone interact. energy: 8.586 local terms energy: -107.000153 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 11.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -610.007858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.007858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.117280 (E_RNA) where: Base-Base interactions energy: -442.081 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.004 local terms energy: -168.041517 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -602.567139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.567139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.784001 (E_RNA) where: Base-Base interactions energy: -436.464 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.002 local terms energy: -166.317041 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -576.296548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.296548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.522299 (E_RNA) where: Base-Base interactions energy: -426.212 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.004 local terms energy: -150.490630 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -577.883008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.883008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.265468 (E_RNA) where: Base-Base interactions energy: -422.527 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.006 local terms energy: -155.733240 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -571.360017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.360017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.529527 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.002 local terms energy: -148.353753 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -569.416483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.416483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.734694 (E_RNA) where: Base-Base interactions energy: -427.540 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.002 local terms energy: -142.192279 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -48.400 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: 445 Temperature: 1.200000 Total energy: -563.590778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.590778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.971940 (E_RNA) where: Base-Base interactions energy: -415.418 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.001 local terms energy: -148.553318 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -477.638593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.638593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.024321 (E_RNA) where: Base-Base interactions energy: -360.580 where: short stacking energy: -130.640 Base-Backbone interact. energy: 1.225 local terms energy: -121.669429 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -491.928626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.928626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.623998 (E_RNA) where: Base-Base interactions energy: -374.761 where: short stacking energy: -137.278 Base-Backbone interact. energy: -0.594 local terms energy: -117.269627 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -389.604520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.604520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.194197 (E_RNA) where: Base-Base interactions energy: -290.301 where: short stacking energy: -107.357 Base-Backbone interact. energy: -1.617 local terms energy: -106.275636 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 8.590 (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: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -600.227889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.227889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.962189 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.002 local terms energy: -165.132780 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -595.255618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.255618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.636749 (E_RNA) where: Base-Base interactions energy: -432.765 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.281 local terms energy: -162.591560 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.422 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: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -575.942319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.942319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.117330 (E_RNA) where: Base-Base interactions energy: -425.981 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.001 local terms energy: -151.085857 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -575.580232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.580232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.648735 (E_RNA) where: Base-Base interactions energy: -428.154 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.263 local terms energy: -150.858595 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -578.756464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.756464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.582382 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.001 local terms energy: -150.798844 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -560.666593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.666593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.992933 (E_RNA) where: Base-Base interactions energy: -420.165 where: short stacking energy: -156.515 Base-Backbone interact. energy: -0.001 local terms energy: -140.826944 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -47.430 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: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -559.230190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.230190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.291044 (E_RNA) where: Base-Base interactions energy: -406.691 where: short stacking energy: -152.300 Base-Backbone interact. energy: -0.010 local terms energy: -152.589489 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -51.111 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: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -494.429892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.429892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.220297 (E_RNA) where: Base-Base interactions energy: -382.242 where: short stacking energy: -132.017 Base-Backbone interact. energy: 0.872 local terms energy: -114.850374 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -39.302 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: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -491.180701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.180701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.268359 (E_RNA) where: Base-Base interactions energy: -374.967 where: short stacking energy: -141.882 Base-Backbone interact. energy: 1.152 local terms energy: -120.454030 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -38.620 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: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -390.595940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.595940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.958130 (E_RNA) where: Base-Base interactions energy: -280.704 where: short stacking energy: -100.838 Base-Backbone interact. energy: 1.736 local terms energy: -118.990376 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -601.070868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.070868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.380365 (E_RNA) where: Base-Base interactions energy: -440.787 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.041 local terms energy: -160.556169 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -603.043310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.043310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.272602 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.448 local terms energy: -161.409174 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -591.196786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.196786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.540967 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.042 local terms energy: -155.521387 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -580.739074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.739074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.095547 (E_RNA) where: Base-Base interactions energy: -434.688 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.007 local terms energy: -146.589109 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -574.974110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.205206 (E_RNA) where: Base-Base interactions energy: -416.064 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.002 local terms energy: -159.139990 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.175 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -557.813740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.813740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.219207 (E_RNA) where: Base-Base interactions energy: -418.000 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.005 local terms energy: -140.213837 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -562.226054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.226054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.749295 (E_RNA) where: Base-Base interactions energy: -418.030 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.758 local terms energy: -143.960860 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -48.212 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: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -498.833647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.833647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.659173 (E_RNA) where: Base-Base interactions energy: -363.133 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.230 local terms energy: -137.296296 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -474.761053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.761053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.345312 (E_RNA) where: Base-Base interactions energy: -360.581 where: short stacking energy: -131.940 Base-Backbone interact. energy: -0.053 local terms energy: -117.711277 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -399.097697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.097697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.822065 (E_RNA) where: Base-Base interactions energy: -296.290 where: short stacking energy: -107.390 Base-Backbone interact. energy: 4.240 local terms energy: -110.772157 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -606.579696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.579696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.000944 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.001 local terms energy: -174.740968 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -51.547 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: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -599.935761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.935761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.169705 (E_RNA) where: Base-Base interactions energy: -442.508 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.001 local terms energy: -157.660931 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -584.866241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.866241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.614240 (E_RNA) where: Base-Base interactions energy: -419.532 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.402 local terms energy: -166.164594 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -579.967119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.967119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.352261 (E_RNA) where: Base-Base interactions energy: -436.498 where: short stacking energy: -174.285 Base-Backbone interact. energy: -0.001 local terms energy: -145.332259 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -566.064523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.064523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.579546 (E_RNA) where: Base-Base interactions energy: -421.172 where: short stacking energy: -157.760 Base-Backbone interact. energy: -0.003 local terms energy: -145.404966 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -566.461263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.461263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.267934 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.002 local terms energy: -148.509750 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -49.362 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: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -564.007411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.007411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.395144 (E_RNA) where: Base-Base interactions energy: -411.110 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.004 local terms energy: -153.280895 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -488.845209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.845209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.378414 (E_RNA) where: Base-Base interactions energy: -377.739 where: short stacking energy: -136.827 Base-Backbone interact. energy: -1.236 local terms energy: -111.403351 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -477.154001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.154001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.773077 (E_RNA) where: Base-Base interactions energy: -372.251 where: short stacking energy: -134.270 Base-Backbone interact. energy: 3.558 local terms energy: -112.509770 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -399.494606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.494606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.531008 (E_RNA) where: Base-Base interactions energy: -286.420 where: short stacking energy: -104.491 Base-Backbone interact. energy: 0.959 local terms energy: -120.070349 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 6.036 (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: 449 Temperature: 0.900000 Total energy: -598.218145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.218145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.482429 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.001 local terms energy: -169.743302 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -51.955 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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -589.667126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.667126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.069262 (E_RNA) where: Base-Base interactions energy: -429.016 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.002 local terms energy: -162.715901 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -581.385295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.385295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.717312 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.001 local terms energy: -155.469421 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -50.290 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: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -578.230175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.230175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.779827 (E_RNA) where: Base-Base interactions energy: -428.713 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.007 local terms energy: -150.060117 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.263 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: 449 Temperature: 1.100000 Total energy: -567.275773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.275773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.626964 (E_RNA) where: Base-Base interactions energy: -421.880 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.015 local terms energy: -145.732541 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -576.516784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.516784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.781264 (E_RNA) where: Base-Base interactions energy: -427.404 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.280 local terms energy: -149.096634 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -50.138 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: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -551.540445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.540445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.093853 (E_RNA) where: Base-Base interactions energy: -405.583 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.051 local terms energy: -146.459592 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -49.747 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: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -506.406105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.406105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.129131 (E_RNA) where: Base-Base interactions energy: -379.306 where: short stacking energy: -136.043 Base-Backbone interact. energy: 0.909 local terms energy: -128.731623 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -40.889 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: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -476.928155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.928155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.214374 (E_RNA) where: Base-Base interactions energy: -360.853 where: short stacking energy: -124.460 Base-Backbone interact. energy: 1.461 local terms energy: -120.822559 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -425.655168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.655168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.440930 (E_RNA) where: Base-Base interactions energy: -331.566 where: short stacking energy: -110.425 Base-Backbone interact. energy: 1.427 local terms energy: -98.301229 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -607.143092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.143092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.366130 (E_RNA) where: Base-Base interactions energy: -446.500 where: short stacking energy: -176.823 Base-Backbone interact. energy: -0.001 local terms energy: -160.865442 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.828 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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -592.269418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.269418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.520512 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.002 local terms energy: -160.566885 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -590.127557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.127557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.416375 (E_RNA) where: Base-Base interactions energy: -428.464 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.000 local terms energy: -161.951724 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -569.098167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.098167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.610246 (E_RNA) where: Base-Base interactions energy: -419.926 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.001 local terms energy: -151.356311 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -580.558381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.558381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.207389 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.177 local terms energy: -153.611937 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -578.255553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.255553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.339812 (E_RNA) where: Base-Base interactions energy: -426.869 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.001 local terms energy: -151.616494 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -556.421442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.421442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.609392 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.183 local terms energy: -144.911219 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -490.552218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.552218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.604054 (E_RNA) where: Base-Base interactions energy: -373.207 where: short stacking energy: -134.570 Base-Backbone interact. energy: -0.727 local terms energy: -117.669692 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -38.554 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: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -471.709840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.709840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.521239 (E_RNA) where: Base-Base interactions energy: -351.005 where: short stacking energy: -125.934 Base-Backbone interact. energy: -0.232 local terms energy: -123.863123 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -420.474964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.474964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.102937 (E_RNA) where: Base-Base interactions energy: -305.294 where: short stacking energy: -109.981 Base-Backbone interact. energy: -0.263 local terms energy: -118.545572 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -28.369 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: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -609.954582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.954582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.279988 (E_RNA) where: Base-Base interactions energy: -439.559 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.001 local terms energy: -170.720256 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -593.306739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.306739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.505698 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.041 local terms energy: -155.879540 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -590.434431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.434431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.482995 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.156 local terms energy: -161.643507 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -578.755861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.755861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.006270 (E_RNA) where: Base-Base interactions energy: -428.953 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.123 local terms energy: -149.930901 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -46.526 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: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -569.866684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.866684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530394 (E_RNA) where: Base-Base interactions energy: -417.969 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.334 local terms energy: -152.226917 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -47.298 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: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -566.507042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.507042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.023269 (E_RNA) where: Base-Base interactions energy: -414.716 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.179 local terms energy: -152.128023 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -557.302484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.302484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.492920 (E_RNA) where: Base-Base interactions energy: -407.148 where: short stacking energy: -152.784 Base-Backbone interact. energy: -0.001 local terms energy: -150.344191 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -495.060616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.060616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.280390 (E_RNA) where: Base-Base interactions energy: -367.198 where: short stacking energy: -136.988 Base-Backbone interact. energy: -0.145 local terms energy: -128.937584 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -34.784 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: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -498.131617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.131617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.142078 (E_RNA) where: Base-Base interactions energy: -366.649 where: short stacking energy: -133.502 Base-Backbone interact. energy: -0.391 local terms energy: -133.102025 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -411.610061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.610061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.016005 (E_RNA) where: Base-Base interactions energy: -312.507 where: short stacking energy: -113.613 Base-Backbone interact. energy: -0.604 local terms energy: -104.904813 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 6.406 (S_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: 452 Temperature: 0.900000 Total energy: -602.466329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.466329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.129259 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -174.279 Base-Backbone interact. energy: -0.001 local terms energy: -163.237123 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -52.709 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: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -595.120106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.120106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.387852 (E_RNA) where: Base-Base interactions energy: -430.313 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.001 local terms energy: -166.040349 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -588.461803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.461803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.253356 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.009 local terms energy: -159.092873 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.584 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: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -583.398496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.398496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.650919 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.000 local terms energy: -162.575738 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -581.568291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.568291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.715543 (E_RNA) where: Base-Base interactions energy: -423.924 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.004 local terms energy: -158.788216 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -573.443815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.443815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.856008 (E_RNA) where: Base-Base interactions energy: -425.776 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.004 local terms energy: -148.076416 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -553.411702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.411702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.859440 (E_RNA) where: Base-Base interactions energy: -410.195 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.002 local terms energy: -143.663084 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -483.972900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.972900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.174389 (E_RNA) where: Base-Base interactions energy: -356.141 where: short stacking energy: -131.457 Base-Backbone interact. energy: -0.109 local terms energy: -133.923922 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -496.424921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.424921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.972761 (E_RNA) where: Base-Base interactions energy: -364.022 where: short stacking energy: -128.700 Base-Backbone interact. energy: -0.406 local terms energy: -137.544559 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -411.697770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.697770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.128157 (E_RNA) where: Base-Base interactions energy: -301.954 where: short stacking energy: -108.626 Base-Backbone interact. energy: -0.237 local terms energy: -115.937324 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -599.058173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.058173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.283126 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.123 local terms energy: -160.254215 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -51.971 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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -590.217171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.217171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.602183 (E_RNA) where: Base-Base interactions energy: -429.316 where: short stacking energy: -165.620 Base-Backbone interact. energy: 0.045 local terms energy: -161.331338 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -592.427222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.427222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.460071 (E_RNA) where: Base-Base interactions energy: -422.348 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.212 local terms energy: -170.900093 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 1.033 (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: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -577.264071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.264071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.588198 (E_RNA) where: Base-Base interactions energy: -422.606 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.002 local terms energy: -154.979914 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -579.279762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.279762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555863 (E_RNA) where: Base-Base interactions energy: -423.214 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.001 local terms energy: -158.201552 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -574.561866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.561866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.175040 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.001 local terms energy: -150.863742 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -564.473563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.473563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.888802 (E_RNA) where: Base-Base interactions energy: -411.788 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.008 local terms energy: -153.092017 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -504.528777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.528777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.802591 (E_RNA) where: Base-Base interactions energy: -379.872 where: short stacking energy: -133.013 Base-Backbone interact. energy: 6.025 local terms energy: -132.955742 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -490.486179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.486179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.803421 (E_RNA) where: Base-Base interactions energy: -366.475 where: short stacking energy: -134.028 Base-Backbone interact. energy: 1.279 local terms energy: -126.607012 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -407.660181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.660181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.261915 (E_RNA) where: Base-Base interactions energy: -310.485 where: short stacking energy: -114.196 Base-Backbone interact. energy: 0.993 local terms energy: -100.769770 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -597.274258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.274258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.450360 (E_RNA) where: Base-Base interactions energy: -430.248 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.000 local terms energy: -167.202579 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -600.350410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.350410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.543359 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.001 local terms energy: -166.849274 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -583.440220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.440220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.970216 (E_RNA) where: Base-Base interactions energy: -428.393 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.002 local terms energy: -155.574869 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -48.562 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: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -580.970164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.970164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.381222 (E_RNA) where: Base-Base interactions energy: -427.935 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.156 local terms energy: -155.543975 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -574.682336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.682336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.097429 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.047 local terms energy: -158.138234 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.415 (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: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -579.162246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.162246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.184398 (E_RNA) where: Base-Base interactions energy: -422.001 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.000 local terms energy: -158.183535 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -563.357262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.357262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.176904 (E_RNA) where: Base-Base interactions energy: -413.504 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.608 local terms energy: -150.064834 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -48.869 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: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -502.364250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.364250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.905050 (E_RNA) where: Base-Base interactions energy: -376.057 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.998 local terms energy: -131.850797 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 6.541 (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: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -482.379605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.379605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.412286 (E_RNA) where: Base-Base interactions energy: -364.165 where: short stacking energy: -122.971 Base-Backbone interact. energy: 0.188 local terms energy: -122.434547 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -35.442 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: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -400.604334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.604334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.679290 (E_RNA) where: Base-Base interactions energy: -299.160 where: short stacking energy: -106.429 Base-Backbone interact. energy: -0.725 local terms energy: -104.794278 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 4.075 (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: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -601.738244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.738244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.155189 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.043 local terms energy: -164.044140 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -48.864 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: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -572.484276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.484276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.604276 (E_RNA) where: Base-Base interactions energy: -426.976 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.001 local terms energy: -146.047556 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -581.151505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.151505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.659144 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.002 local terms energy: -157.250522 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -583.971515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.971515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.489990 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.001 local terms energy: -155.502016 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -571.851775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.851775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.451026 (E_RNA) where: Base-Base interactions energy: -424.208 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.001 local terms energy: -148.241677 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -568.277716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.981824 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.001 local terms energy: -153.148509 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.422 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: 455 Temperature: 1.200000 Total energy: -567.991821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.991821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.264935 (E_RNA) where: Base-Base interactions energy: -419.659 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.001 local terms energy: -148.604802 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -50.839 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: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -500.053820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.053820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.927714 (E_RNA) where: Base-Base interactions energy: -373.735 where: short stacking energy: -139.610 Base-Backbone interact. energy: 2.366 local terms energy: -132.559411 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -485.475152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.475152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.992761 (E_RNA) where: Base-Base interactions energy: -358.213 where: short stacking energy: -130.351 Base-Backbone interact. energy: -0.191 local terms energy: -132.313353 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -417.205438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.205438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.921919 (E_RNA) where: Base-Base interactions energy: -304.751 where: short stacking energy: -113.728 Base-Backbone interact. energy: -0.172 local terms energy: -123.999501 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 11.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -592.099969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.099969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.913581 (E_RNA) where: Base-Base interactions energy: -432.168 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.000 local terms energy: -160.745373 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -595.249209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.249209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.387656 (E_RNA) where: Base-Base interactions energy: -422.841 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.042 local terms energy: -172.503907 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -581.405386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.405386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.000990 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.002 local terms energy: -155.496272 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -48.500 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: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -574.280289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.280289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.630266 (E_RNA) where: Base-Base interactions energy: -418.070 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.001 local terms energy: -156.827507 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -580.212276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.212276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.560078 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.156 local terms energy: -156.254615 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -575.946147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.946147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.493573 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.017 local terms energy: -156.469292 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -567.730952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.730952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.114278 (E_RNA) where: Base-Base interactions energy: -423.527 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.001 local terms energy: -144.585931 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -506.339890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.339890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.541010 (E_RNA) where: Base-Base interactions energy: -379.382 where: short stacking energy: -141.751 Base-Backbone interact. energy: 3.861 local terms energy: -132.019688 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -490.549648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.549648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.739761 (E_RNA) where: Base-Base interactions energy: -368.545 where: short stacking energy: -132.283 Base-Backbone interact. energy: -0.616 local terms energy: -125.578351 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -395.588506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.588506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.114726 (E_RNA) where: Base-Base interactions energy: -310.974 where: short stacking energy: -113.415 Base-Backbone interact. energy: -0.274 local terms energy: -93.866809 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -589.649291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.649291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.073636 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.013 local terms energy: -159.819037 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -593.060518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.797466 (E_RNA) where: Base-Base interactions energy: -424.214 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.003 local terms energy: -169.580800 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.265 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: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -582.900672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.900672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.971506 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.002 local terms energy: -155.332682 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.904 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: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -586.596934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.596934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.739124 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.241 local terms energy: -165.768521 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -574.095591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.095591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.331152 (E_RNA) where: Base-Base interactions energy: -418.153 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.486 local terms energy: -155.889577 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -573.260471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.260471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.567920 (E_RNA) where: Base-Base interactions energy: -424.836 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.001 local terms energy: -148.731244 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -562.484495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.484495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.015255 (E_RNA) where: Base-Base interactions energy: -417.068 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.282 local terms energy: -145.665089 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -496.425964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.425964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.219844 (E_RNA) where: Base-Base interactions energy: -363.174 where: short stacking energy: -133.465 Base-Backbone interact. energy: -0.399 local terms energy: -133.647018 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -472.330451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.330451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.576070 (E_RNA) where: Base-Base interactions energy: -351.909 where: short stacking energy: -129.839 Base-Backbone interact. energy: 1.669 local terms energy: -127.336596 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -384.751546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.751546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.228902 (E_RNA) where: Base-Base interactions energy: -300.323 where: short stacking energy: -112.524 Base-Backbone interact. energy: 1.755 local terms energy: -93.661145 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -596.572514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.572514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.027089 (E_RNA) where: Base-Base interactions energy: -433.553 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.631 local terms energy: -163.164515 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -593.721732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.721732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.340442 (E_RNA) where: Base-Base interactions energy: -432.314 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.004 local terms energy: -162.252598 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.619 (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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -596.036873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.036873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.164397 (E_RNA) where: Base-Base interactions energy: -434.789 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.000 local terms energy: -161.375328 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -49.792 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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -582.437712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.437712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.680336 (E_RNA) where: Base-Base interactions energy: -428.132 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.197 local terms energy: -154.351460 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -579.113365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.113365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.357890 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.003 local terms energy: -154.153783 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -564.117332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.117332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.471025 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.631 local terms energy: -148.139852 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -500.294506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.294506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.337195 (E_RNA) where: Base-Base interactions energy: -372.229 where: short stacking energy: -133.861 Base-Backbone interact. energy: -0.530 local terms energy: -128.578191 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -567.128911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.128911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.756599 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.010 local terms energy: -139.515127 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -49.370 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: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -464.918541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.918541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.085471 (E_RNA) where: Base-Base interactions energy: -356.991 where: short stacking energy: -123.650 Base-Backbone interact. energy: -0.056 local terms energy: -111.038398 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -393.719461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.719461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.656542 (E_RNA) where: Base-Base interactions energy: -295.939 where: short stacking energy: -107.137 Base-Backbone interact. energy: -0.013 local terms energy: -103.704411 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -590.438173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.438173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618904 (E_RNA) where: Base-Base interactions energy: -429.698 where: short stacking energy: -165.719 Base-Backbone interact. energy: 0.466 local terms energy: -161.387341 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -47.506 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: 459 Temperature: 0.950000 Total energy: -590.705515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.951611 (E_RNA) where: Base-Base interactions energy: -421.765 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.001 local terms energy: -169.185993 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -592.122304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.122304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.410481 (E_RNA) where: Base-Base interactions energy: -429.660 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.007 local terms energy: -162.743543 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -582.584760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.584760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.619522 (E_RNA) where: Base-Base interactions energy: -420.808 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.001 local terms energy: -162.810901 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 1.035 (S_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: 459 Temperature: 1.100000 Total energy: -572.312620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.312620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.483025 (E_RNA) where: Base-Base interactions energy: -412.968 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.252 local terms energy: -159.263305 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -561.240429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.240429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.581729 (E_RNA) where: Base-Base interactions energy: -409.187 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.591 local terms energy: -151.803240 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -522.630956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.630956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.808398 (E_RNA) where: Base-Base interactions energy: -386.090 where: short stacking energy: -149.998 Base-Backbone interact. energy: 0.864 local terms energy: -139.582706 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -556.571552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.571552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.630314 (E_RNA) where: Base-Base interactions energy: -406.611 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.005 local terms energy: -151.025072 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -475.431751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.431751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.290255 (E_RNA) where: Base-Base interactions energy: -354.789 where: short stacking energy: -126.896 Base-Backbone interact. energy: -0.249 local terms energy: -123.252359 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -408.434254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.434254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.884762 (E_RNA) where: Base-Base interactions energy: -303.757 where: short stacking energy: -107.083 Base-Backbone interact. energy: -0.625 local terms energy: -113.502959 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -594.610829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.610829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.812414 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.007 local terms energy: -156.536872 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.695 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: 460 Temperature: 0.950000 Total energy: -595.634843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.634843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.149076 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.046 local terms energy: -163.435971 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -585.890633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.890633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.085623 (E_RNA) where: Base-Base interactions energy: -433.959 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.281 local terms energy: -151.845298 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -581.550283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.550283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.662913 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.002 local terms energy: -152.662136 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -573.358372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.358372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023336 (E_RNA) where: Base-Base interactions energy: -414.070 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.003 local terms energy: -159.950061 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -47.021 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: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -561.063795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.063795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.968736 (E_RNA) where: Base-Base interactions energy: -417.109 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.006 local terms energy: -144.951313 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.905 (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: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -569.044453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.044453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.181640 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.003 local terms energy: -152.319009 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -48.550 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: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -497.649364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.649364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.849135 (E_RNA) where: Base-Base interactions energy: -372.590 where: short stacking energy: -136.969 Base-Backbone interact. energy: -1.326 local terms energy: -124.932205 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -468.584402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.584402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.440890 (E_RNA) where: Base-Base interactions energy: -341.359 where: short stacking energy: -124.393 Base-Backbone interact. energy: 1.563 local terms energy: -135.645168 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -402.355165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.355165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.937410 (E_RNA) where: Base-Base interactions energy: -309.965 where: short stacking energy: -104.227 Base-Backbone interact. energy: 2.670 local terms energy: -103.642589 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: 8.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -588.232039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.232039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.379876 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.003 local terms energy: -166.834071 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -47.794 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: 461 Temperature: 0.950000 Total energy: -588.951730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.951730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.256563 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.280 local terms energy: -162.482571 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -579.712425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.712425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.319648 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.082 local terms energy: -161.906940 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -48.105 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: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -585.359767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.359767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.623407 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.042 local terms energy: -155.787896 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -575.491177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.491177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.371395 (E_RNA) where: Base-Base interactions energy: -420.032 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.019 local terms energy: -156.656956 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -569.985584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.985584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.438451 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.002 local terms energy: -152.050362 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -569.301638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.301638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.918634 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.150 local terms energy: -153.636243 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -495.894488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.894488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.928959 (E_RNA) where: Base-Base interactions energy: -368.642 where: short stacking energy: -135.269 Base-Backbone interact. energy: 0.387 local terms energy: -131.673813 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -436.308215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.308215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.212362 (E_RNA) where: Base-Base interactions energy: -333.061 where: short stacking energy: -117.466 Base-Backbone interact. energy: 2.285 local terms energy: -110.435997 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -392.604960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.604960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.749618 (E_RNA) where: Base-Base interactions energy: -303.515 where: short stacking energy: -104.097 Base-Backbone interact. energy: 3.827 local terms energy: -99.061519 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 6.145 (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: 462 Temperature: 0.900000 Total energy: -603.259089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.259089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.793387 (E_RNA) where: Base-Base interactions energy: -442.046 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.123 local terms energy: -161.624152 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -591.181147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.181147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.342619 (E_RNA) where: Base-Base interactions energy: -432.684 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.165 local terms energy: -158.493546 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -592.188746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.188746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.723508 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.002 local terms energy: -161.381756 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -583.800178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.184363 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.011 local terms energy: -155.483738 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -574.624224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.624224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.480216 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.004 local terms energy: -153.543338 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -51.443 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: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -570.017072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.017072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.268139 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.004 local terms energy: -158.183325 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -555.987032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.987032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.239326 (E_RNA) where: Base-Base interactions energy: -401.696 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.049 local terms energy: -154.843703 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -517.378932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.378932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.489311 (E_RNA) where: Base-Base interactions energy: -383.731 where: short stacking energy: -143.000 Base-Backbone interact. energy: 1.503 local terms energy: -141.261537 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -405.099975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.099975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.589616 (E_RNA) where: Base-Base interactions energy: -301.525 where: short stacking energy: -107.708 Base-Backbone interact. energy: 1.285 local terms energy: -110.350055 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 5.490 (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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -426.927059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.927059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.618738 (E_RNA) where: Base-Base interactions energy: -318.969 where: short stacking energy: -116.159 Base-Backbone interact. energy: 2.869 local terms energy: -119.519132 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -32.937 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: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -591.377073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.377073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.862107 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.002 local terms energy: -160.121835 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -587.747873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.747873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.087069 (E_RNA) where: Base-Base interactions energy: -420.852 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.057 local terms energy: -167.177647 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -590.340812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.340812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.528647 (E_RNA) where: Base-Base interactions energy: -437.076 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.000 local terms energy: -153.452163 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.329 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: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -585.409868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.409868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.775849 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.123 local terms energy: -159.914894 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -567.526036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.526036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.845739 (E_RNA) where: Base-Base interactions energy: -410.291 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.370 local terms energy: -157.184335 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -573.617008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.617008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.811591 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -156.771 Base-Backbone interact. energy: -0.001 local terms energy: -162.826769 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -555.931865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.931865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.100711 (E_RNA) where: Base-Base interactions energy: -413.412 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.000 local terms energy: -143.080454 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.169 (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: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -495.802164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.802164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.255870 (E_RNA) where: Base-Base interactions energy: -373.518 where: short stacking energy: -142.274 Base-Backbone interact. energy: -0.657 local terms energy: -128.081319 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -404.498717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.498717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.084049 (E_RNA) where: Base-Base interactions energy: -307.517 where: short stacking energy: -105.359 Base-Backbone interact. energy: -0.199 local terms energy: -102.368242 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -426.804754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.804754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.244815 (E_RNA) where: Base-Base interactions energy: -322.331 where: short stacking energy: -113.820 Base-Backbone interact. energy: -0.065 local terms energy: -115.583388 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -590.568589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.722566 (E_RNA) where: Base-Base interactions energy: -436.475 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.306 local terms energy: -154.220557 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -588.372340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.372340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.855847 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.124 local terms energy: -156.927687 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -50.463 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: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -586.025358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.025358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.920046 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.001 local terms energy: -166.785276 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -51.294 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: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -579.495448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.495448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776660 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.004 local terms energy: -158.717599 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -572.149812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.149812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.363941 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.658 local terms energy: -163.434303 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -558.987678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.987678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.398303 (E_RNA) where: Base-Base interactions energy: -417.170 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.014 local terms energy: -142.214804 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -554.794546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.794546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.373659 (E_RNA) where: Base-Base interactions energy: -402.373 where: short stacking energy: -149.494 Base-Backbone interact. energy: -0.774 local terms energy: -152.226561 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -499.314834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.314834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.943255 (E_RNA) where: Base-Base interactions energy: -377.078 where: short stacking energy: -136.495 Base-Backbone interact. energy: -0.114 local terms energy: -124.751641 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 2.628 (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: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -427.684187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.684187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.320603 (E_RNA) where: Base-Base interactions energy: -324.896 where: short stacking energy: -116.134 Base-Backbone interact. energy: -0.123 local terms energy: -105.301649 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -31.686 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: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -412.262000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.262000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.716929 (E_RNA) where: Base-Base interactions energy: -315.805 where: short stacking energy: -105.337 Base-Backbone interact. energy: 5.183 local terms energy: -110.094860 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 8.455 (S_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: 465 Temperature: 0.900000 Total energy: -592.712673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.712673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.441203 (E_RNA) where: Base-Base interactions energy: -439.114 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.003 local terms energy: -154.324244 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -47.480 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: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -595.249097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.249097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.586282 (E_RNA) where: Base-Base interactions energy: -434.649 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.575 local terms energy: -160.362317 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -591.402023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.402023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.787837 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.002 local terms energy: -163.712160 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -584.147652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.147652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.649359 (E_RNA) where: Base-Base interactions energy: -428.230 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.001 local terms energy: -157.827497 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -567.985329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.985329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.183130 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.045 local terms energy: -146.853027 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -566.879162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.879162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.362576 (E_RNA) where: Base-Base interactions energy: -409.986 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.000 local terms energy: -157.376762 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -544.339953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.339953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.715614 (E_RNA) where: Base-Base interactions energy: -410.324 where: short stacking energy: -151.691 Base-Backbone interact. energy: -0.218 local terms energy: -134.173774 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -497.375828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.375828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.087082 (E_RNA) where: Base-Base interactions energy: -364.169 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.447 local terms energy: -135.471223 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -435.387133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.387133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.824152 (E_RNA) where: Base-Base interactions energy: -321.427 where: short stacking energy: -120.747 Base-Backbone interact. energy: 3.042 local terms energy: -123.497090 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -394.002015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.002015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.001219 (E_RNA) where: Base-Base interactions energy: -276.481 where: short stacking energy: -101.587 Base-Backbone interact. energy: 2.555 local terms energy: -130.075735 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 9.999 (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: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -606.621694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.621694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.755394 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.198 local terms energy: -172.439299 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -588.177333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.177333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.436037 (E_RNA) where: Base-Base interactions energy: -428.225 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.242 local terms energy: -159.969125 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -591.301504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.301504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.695137 (E_RNA) where: Base-Base interactions energy: -423.860 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.001 local terms energy: -168.090932 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -578.813443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.813443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.338871 (E_RNA) where: Base-Base interactions energy: -421.296 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.000 local terms energy: -158.042409 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -50.667 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: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -566.016646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.016646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.914079 (E_RNA) where: Base-Base interactions energy: -419.895 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.003 local terms energy: -148.130421 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -576.105284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.105284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.299333 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.298 local terms energy: -153.143640 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -539.972525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.972525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.799114 (E_RNA) where: Base-Base interactions energy: -399.516 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.011 local terms energy: -141.272364 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -516.824853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.824853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.642666 (E_RNA) where: Base-Base interactions energy: -374.934 where: short stacking energy: -139.537 Base-Backbone interact. energy: -1.189 local terms energy: -143.519978 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 2.818 (S_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: 466 Temperature: 1.300000 Total energy: -417.745888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.745888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.282643 (E_RNA) where: Base-Base interactions energy: -320.592 where: short stacking energy: -111.643 Base-Backbone interact. energy: 0.829 local terms energy: -102.699733 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -365.576984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.576984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.523595 (E_RNA) where: Base-Base interactions energy: -273.701 where: short stacking energy: -93.738 Base-Backbone interact. energy: 0.301 local terms energy: -103.123325 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 10.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -591.882446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.882446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.364225 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.289 local terms energy: -162.673381 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.771 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: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -589.657319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.657319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.722546 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.003 local terms energy: -155.337079 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -581.376461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.376461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.186845 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.010 local terms energy: -158.925939 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -580.106080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.106080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.586912 (E_RNA) where: Base-Base interactions energy: -424.590 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.157 local terms energy: -155.839710 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -565.278894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.278894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.886527 (E_RNA) where: Base-Base interactions energy: -412.001 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.123 local terms energy: -153.762631 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -560.997854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.997854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.507143 (E_RNA) where: Base-Base interactions energy: -412.512 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.633 local terms energy: -149.429098 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -553.840128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.840128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.176769 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.018 local terms energy: -148.960700 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -472.822597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.822597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.836444 (E_RNA) where: Base-Base interactions energy: -351.916 where: short stacking energy: -127.676 Base-Backbone interact. energy: 2.099 local terms energy: -128.019302 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -390.909499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.909499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.871915 (E_RNA) where: Base-Base interactions energy: -291.248 where: short stacking energy: -100.221 Base-Backbone interact. energy: 0.563 local terms energy: -110.249976 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 9.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -370.444814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.444814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.643711 (E_RNA) where: Base-Base interactions energy: -277.217 where: short stacking energy: -88.190 Base-Backbone interact. energy: -0.025 local terms energy: -101.401884 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 8.199 (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: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -600.000112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.000112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.214874 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -176.090 Base-Backbone interact. energy: -0.007 local terms energy: -165.652873 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -598.513035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.513035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.985606 (E_RNA) where: Base-Base interactions energy: -435.926 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.015 local terms energy: -163.045062 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -50.820 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: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -575.988102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.988102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.600299 (E_RNA) where: Base-Base interactions energy: -422.791 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.577 local terms energy: -153.231917 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.859 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: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -579.669678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.669678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.891417 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.157 local terms energy: -151.519982 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.222 (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: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -583.115574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.115574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.223071 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.004 local terms energy: -156.306420 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -568.260100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.260100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.237917 (E_RNA) where: Base-Base interactions energy: -418.986 where: short stacking energy: -161.709 Base-Backbone interact. energy: -0.002 local terms energy: -150.249653 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.978 (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: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -555.644127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.644127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.559089 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.047 local terms energy: -137.074504 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.915 (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: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -488.583114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.583114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.351753 (E_RNA) where: Base-Base interactions energy: -366.513 where: short stacking energy: -137.177 Base-Backbone interact. energy: 1.700 local terms energy: -126.538701 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -37.768 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: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -412.219811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.219811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.565817 (E_RNA) where: Base-Base interactions energy: -312.731 where: short stacking energy: -110.708 Base-Backbone interact. energy: -0.205 local terms energy: -106.554902 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -373.249502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.249502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.211975 (E_RNA) where: Base-Base interactions energy: -270.455 where: short stacking energy: -94.356 Base-Backbone interact. energy: 1.927 local terms energy: -112.683721 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 7.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -603.278462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.278462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.488046 (E_RNA) where: Base-Base interactions energy: -443.413 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.001 local terms energy: -160.345494 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -580.583671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.583671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.735713 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.000 local terms energy: -157.226345 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -598.823944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.823944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.897584 (E_RNA) where: Base-Base interactions energy: -436.250 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.010 local terms energy: -162.637168 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -574.672449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.672449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.212234 (E_RNA) where: Base-Base interactions energy: -416.753 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.001 local terms energy: -159.267782 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -565.527177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.527177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.928568 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.002 local terms energy: -150.612807 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -566.661637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.661637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.026759 (E_RNA) where: Base-Base interactions energy: -412.746 where: short stacking energy: -152.156 Base-Backbone interact. energy: -0.001 local terms energy: -154.280522 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -43.844 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: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -561.869980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.466074 (E_RNA) where: Base-Base interactions energy: -414.016 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.001 local terms energy: -148.449902 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -47.246 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: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -492.584933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.584933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.132720 (E_RNA) where: Base-Base interactions energy: -363.423 where: short stacking energy: -135.683 Base-Backbone interact. energy: 1.992 local terms energy: -133.701880 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 2.548 (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: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -419.857373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.857373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.425518 (E_RNA) where: Base-Base interactions energy: -320.473 where: short stacking energy: -123.227 Base-Backbone interact. energy: 2.860 local terms energy: -109.805936 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -399.852463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.852463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.962620 (E_RNA) where: Base-Base interactions energy: -309.260 where: short stacking energy: -102.372 Base-Backbone interact. energy: 3.604 local terms energy: -99.306039 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -604.227428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.227428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.271818 (E_RNA) where: Base-Base interactions energy: -430.351 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.282 local terms energy: -173.638325 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -50.279 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: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -571.991121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.991121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.211995 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.002 local terms energy: -145.988869 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -591.559177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.559177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.884541 (E_RNA) where: Base-Base interactions energy: -429.376 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.003 local terms energy: -162.504940 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -580.371914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.541877 (E_RNA) where: Base-Base interactions energy: -428.099 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.001 local terms energy: -154.696385 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -570.916810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.916810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.150490 (E_RNA) where: Base-Base interactions energy: -418.148 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.001 local terms energy: -153.001604 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -564.521187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.521187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.230707 (E_RNA) where: Base-Base interactions energy: -412.499 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.007 local terms energy: -153.724763 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -49.453 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: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -565.367261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.367261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.955588 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.001 local terms energy: -143.823184 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -506.180686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.180686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.342889 (E_RNA) where: Base-Base interactions energy: -379.538 where: short stacking energy: -137.551 Base-Backbone interact. energy: -0.652 local terms energy: -129.152874 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 3.162 (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: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -407.412403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.412403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.136744 (E_RNA) where: Base-Base interactions energy: -312.998 where: short stacking energy: -111.564 Base-Backbone interact. energy: 1.202 local terms energy: -102.965676 where: bonds (distance) C4'-P energy: -9.703 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -350.219909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.219909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.211251 (E_RNA) where: Base-Base interactions energy: -272.253 where: short stacking energy: -91.163 Base-Backbone interact. energy: 2.113 local terms energy: -91.070488 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 10.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -604.862144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.862144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.038799 (E_RNA) where: Base-Base interactions energy: -436.944 where: short stacking energy: -171.160 Base-Backbone interact. energy: -0.001 local terms energy: -168.094155 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -597.900536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.900536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.053230 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.576 local terms energy: -169.399185 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -577.855084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.855084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.770328 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.590 local terms energy: -150.366040 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.915 (S_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: 471 Temperature: 1.050000 Total energy: -573.995635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.995635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.225994 (E_RNA) where: Base-Base interactions energy: -419.694 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.002 local terms energy: -155.037704 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -581.166843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.166843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.643391 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.002 local terms energy: -161.596483 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -567.855167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.855167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.637440 (E_RNA) where: Base-Base interactions energy: -423.079 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.012 local terms energy: -145.546328 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -548.127373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.127373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322718 (E_RNA) where: Base-Base interactions energy: -418.005 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.005 local terms energy: -130.311910 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -482.941212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.941212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.445734 (E_RNA) where: Base-Base interactions energy: -351.273 where: short stacking energy: -126.445 Base-Backbone interact. energy: -1.072 local terms energy: -132.100671 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -411.215105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.215105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.601967 (E_RNA) where: Base-Base interactions energy: -308.453 where: short stacking energy: -117.397 Base-Backbone interact. energy: -0.880 local terms energy: -110.268533 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -27.142 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: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -382.764816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.764816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.887804 (E_RNA) where: Base-Base interactions energy: -293.621 where: short stacking energy: -101.867 Base-Backbone interact. energy: -0.425 local terms energy: -96.841300 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 8.123 (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: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -605.189313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.189313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.553913 (E_RNA) where: Base-Base interactions energy: -437.225 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.046 local terms energy: -169.248893 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -601.810812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.810812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.708165 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -173.416 Base-Backbone interact. energy: -0.755 local terms energy: -168.720820 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -577.640500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.640500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.710299 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.011 local terms energy: -150.204019 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -585.001167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.001167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.108949 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.125 local terms energy: -158.584464 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -49.987 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: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -578.116778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.116778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.646468 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.001 local terms energy: -161.888980 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -573.246682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.246682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.641833 (E_RNA) where: Base-Base interactions energy: -415.302 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.002 local terms energy: -158.338357 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -552.445680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.445680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.773228 (E_RNA) where: Base-Base interactions energy: -401.504 where: short stacking energy: -150.797 Base-Backbone interact. energy: -0.030 local terms energy: -151.239685 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -514.461795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.461795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.423883 (E_RNA) where: Base-Base interactions energy: -371.640 where: short stacking energy: -138.680 Base-Backbone interact. energy: -0.361 local terms energy: -143.423377 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -40.023 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: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -450.372004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.372004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.838619 (E_RNA) where: Base-Base interactions energy: -355.228 where: short stacking energy: -121.148 Base-Backbone interact. energy: 4.453 local terms energy: -105.063469 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -362.124340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.124340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.686564 (E_RNA) where: Base-Base interactions energy: -283.091 where: short stacking energy: -75.421 Base-Backbone interact. energy: 2.911 local terms energy: -91.506356 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: 9.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -600.594762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.594762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.720625 (E_RNA) where: Base-Base interactions energy: -438.155 where: short stacking energy: -171.405 Base-Backbone interact. energy: 0.125 local terms energy: -163.904929 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -585.418077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.418077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.832187 (E_RNA) where: Base-Base interactions energy: -439.298 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.123 local terms energy: -146.598847 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -589.768230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.768230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.830147 (E_RNA) where: Base-Base interactions energy: -435.437 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.001 local terms energy: -154.392265 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -579.607649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.607649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.775443 (E_RNA) where: Base-Base interactions energy: -430.718 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.001 local terms energy: -149.055969 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -569.906725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.906725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.481890 (E_RNA) where: Base-Base interactions energy: -418.025 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.000 local terms energy: -154.020603 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -566.155136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.155136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.372561 (E_RNA) where: Base-Base interactions energy: -421.276 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.001 local terms energy: -145.095364 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -550.676904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.676904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.019791 (E_RNA) where: Base-Base interactions energy: -406.949 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.001 local terms energy: -144.070419 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -511.172708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.172708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.604729 (E_RNA) where: Base-Base interactions energy: -375.640 where: short stacking energy: -137.858 Base-Backbone interact. energy: 0.289 local terms energy: -136.254444 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -441.335947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.335947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.991466 (E_RNA) where: Base-Base interactions energy: -322.233 where: short stacking energy: -115.608 Base-Backbone interact. energy: 6.290 local terms energy: -131.048024 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -397.625508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.625508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.569407 (E_RNA) where: Base-Base interactions energy: -304.626 where: short stacking energy: -104.099 Base-Backbone interact. energy: 1.328 local terms energy: -101.270956 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -595.576401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.576401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.812418 (E_RNA) where: Base-Base interactions energy: -442.627 where: short stacking energy: -172.436 Base-Backbone interact. energy: -0.004 local terms energy: -153.181371 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.017 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: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -595.822953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.822953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.131426 (E_RNA) where: Base-Base interactions energy: -432.245 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.122 local terms energy: -163.804645 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -600.413578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.413578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.509271 (E_RNA) where: Base-Base interactions energy: -440.674 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.001 local terms energy: -159.834346 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -579.055840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.055840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.191159 (E_RNA) where: Base-Base interactions energy: -422.682 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.000 local terms energy: -156.508329 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -569.962680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.962680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.206145 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.042 local terms energy: -149.354806 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -563.084591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.084591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.302381 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.249 local terms energy: -154.852112 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.218 (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: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -555.279915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.279915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.986365 (E_RNA) where: Base-Base interactions energy: -410.780 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.241 local terms energy: -144.964660 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -499.872986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.872986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.706480 (E_RNA) where: Base-Base interactions energy: -369.869 where: short stacking energy: -132.195 Base-Backbone interact. energy: -0.793 local terms energy: -130.044932 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -40.810 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -434.271654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.271654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.796277 (E_RNA) where: Base-Base interactions energy: -324.595 where: short stacking energy: -121.075 Base-Backbone interact. energy: 7.572 local terms energy: -122.773313 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -395.557335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.557335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.469390 (E_RNA) where: Base-Base interactions energy: -300.816 where: short stacking energy: -104.526 Base-Backbone interact. energy: 7.361 local terms energy: -106.014650 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 3.912 (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: 475 Temperature: 0.900000 Total energy: -597.464014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.464014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.575403 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.633 local terms energy: -162.647801 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -589.158605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.158605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561986 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.803 local terms energy: -160.215178 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -598.111668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.111668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.891102 (E_RNA) where: Base-Base interactions energy: -430.909 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.001 local terms energy: -168.158645 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -577.164612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.164612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.482382 (E_RNA) where: Base-Base interactions energy: -420.944 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.000 local terms energy: -156.538342 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -583.595993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.595993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.973868 (E_RNA) where: Base-Base interactions energy: -421.785 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.001 local terms energy: -162.188087 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -51.283 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: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -562.922847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.922847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.075585 (E_RNA) where: Base-Base interactions energy: -420.687 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.855 local terms energy: -141.534473 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -542.426501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.426501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.912897 (E_RNA) where: Base-Base interactions energy: -406.094 where: short stacking energy: -153.195 Base-Backbone interact. energy: -0.241 local terms energy: -136.577983 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -45.707 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: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -507.667369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.667369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.286231 (E_RNA) where: Base-Base interactions energy: -385.109 where: short stacking energy: -144.071 Base-Backbone interact. energy: -0.519 local terms energy: -122.657719 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -428.884332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.884332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.866370 (E_RNA) where: Base-Base interactions energy: -328.686 where: short stacking energy: -122.367 Base-Backbone interact. energy: -1.006 local terms energy: -102.173489 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -410.127680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.127680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.727850 (E_RNA) where: Base-Base interactions energy: -312.240 where: short stacking energy: -104.889 Base-Backbone interact. energy: 3.356 local terms energy: -109.843718 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -23.031 Dist. restrs. and SS energy: 8.600 (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: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -587.313571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.313571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.723418 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.005 local terms energy: -159.483798 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -593.661772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.661772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.877949 (E_RNA) where: Base-Base interactions energy: -434.892 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.001 local terms energy: -160.003800 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -598.896652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.896652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.207211 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.044 local terms energy: -167.406196 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -579.130312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.130312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.412037 (E_RNA) where: Base-Base interactions energy: -420.537 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.404 local terms energy: -158.471313 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -578.183534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.183534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.332431 (E_RNA) where: Base-Base interactions energy: -423.763 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.575 local terms energy: -153.994587 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -45.856 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: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -567.930695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.930695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.146003 (E_RNA) where: Base-Base interactions energy: -418.068 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.004 local terms energy: -150.073473 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -47.873 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: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -541.475990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.475990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.217220 (E_RNA) where: Base-Base interactions energy: -397.509 where: short stacking energy: -148.994 Base-Backbone interact. energy: -0.002 local terms energy: -145.394790 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -491.160065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.160065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.226850 (E_RNA) where: Base-Base interactions energy: -362.407 where: short stacking energy: -132.041 Base-Backbone interact. energy: 1.968 local terms energy: -135.787292 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -408.528561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.528561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.474437 (E_RNA) where: Base-Base interactions energy: -292.105 where: short stacking energy: -101.018 Base-Backbone interact. energy: 1.406 local terms energy: -124.775307 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -24.637 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -423.546751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.546751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.097170 (E_RNA) where: Base-Base interactions energy: -326.960 where: short stacking energy: -120.662 Base-Backbone interact. energy: 2.043 local terms energy: -101.179714 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -10.911 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -26.960 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: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -595.828477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.828477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.027373 (E_RNA) where: Base-Base interactions energy: -427.674 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.000 local terms energy: -169.352895 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -50.952 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: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -593.626572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.626572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.764300 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.001 local terms energy: -161.386719 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -584.211167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.211167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.670387 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.005 local terms energy: -152.909699 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -49.076 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: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -575.287618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.287618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.399133 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.002 local terms energy: -139.860096 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -580.438216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.438216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.110882 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.001 local terms energy: -153.007851 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.654 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: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -565.581695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.581695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.141220 (E_RNA) where: Base-Base interactions energy: -414.890 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.008 local terms energy: -151.242657 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -552.793011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.793011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.231093 (E_RNA) where: Base-Base interactions energy: -404.677 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.875 local terms energy: -148.147618 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -510.151494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.151494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.726266 (E_RNA) where: Base-Base interactions energy: -378.295 where: short stacking energy: -137.901 Base-Backbone interact. energy: -1.742 local terms energy: -135.688996 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -422.318602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.318602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.644727 (E_RNA) where: Base-Base interactions energy: -312.897 where: short stacking energy: -109.558 Base-Backbone interact. energy: -0.546 local terms energy: -116.202397 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -393.288656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.288656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.806887 (E_RNA) where: Base-Base interactions energy: -285.075 where: short stacking energy: -103.759 Base-Backbone interact. energy: 0.641 local terms energy: -116.373002 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -593.334704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.334704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.595046 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.002 local terms energy: -160.006689 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -594.211575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.211575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.594621 (E_RNA) where: Base-Base interactions energy: -434.815 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.003 local terms energy: -159.776620 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -585.699764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.699764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.273299 (E_RNA) where: Base-Base interactions energy: -433.370 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.589 local terms energy: -152.315110 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -572.304644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.304644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.786095 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -151.357 Base-Backbone interact. energy: -0.004 local terms energy: -155.526214 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -565.953567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.953567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.574046 (E_RNA) where: Base-Base interactions energy: -413.346 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.003 local terms energy: -153.224841 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -567.632159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.632159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.860777 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.001 local terms energy: -141.523285 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -519.406792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.406792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.288151 (E_RNA) where: Base-Base interactions energy: -383.386 where: short stacking energy: -141.331 Base-Backbone interact. energy: -0.871 local terms energy: -137.030837 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -43.499 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: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -546.315834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.315834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.953586 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.003 local terms energy: -133.463186 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -405.154518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.154518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.462963 (E_RNA) where: Base-Base interactions energy: -293.966 where: short stacking energy: -109.702 Base-Backbone interact. energy: -0.810 local terms energy: -114.687087 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -24.427 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: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -413.193925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.193925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.973618 (E_RNA) where: Base-Base interactions energy: -297.689 where: short stacking energy: -106.989 Base-Backbone interact. energy: 1.125 local terms energy: -123.410000 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -595.436623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.436623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.883649 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -172.019 Base-Backbone interact. energy: 0.058 local terms energy: -159.678843 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -48.160 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: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -597.305034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.305034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.667590 (E_RNA) where: Base-Base interactions energy: -440.640 where: short stacking energy: -173.740 Base-Backbone interact. energy: -0.575 local terms energy: -156.453072 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -587.067813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.067813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.500260 (E_RNA) where: Base-Base interactions energy: -426.188 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.413 local terms energy: -160.898345 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -584.174709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.174709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777430 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.001 local terms energy: -161.834602 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -572.013686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.013686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.286994 (E_RNA) where: Base-Base interactions energy: -414.951 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.296 local terms energy: -157.039799 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -558.022312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.022312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.431912 (E_RNA) where: Base-Base interactions energy: -409.804 where: short stacking energy: -150.758 Base-Backbone interact. energy: -0.004 local terms energy: -148.624067 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -503.333159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.333159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.424930 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -132.535 Base-Backbone interact. energy: -0.835 local terms energy: -135.426250 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -529.295458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.295458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.352170 (E_RNA) where: Base-Base interactions energy: -392.497 where: short stacking energy: -151.055 Base-Backbone interact. energy: -0.280 local terms energy: -139.813227 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -412.430575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.430575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.263619 (E_RNA) where: Base-Base interactions energy: -310.046 where: short stacking energy: -119.322 Base-Backbone interact. energy: 0.302 local terms energy: -107.519975 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -399.606633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.606633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.427317 (E_RNA) where: Base-Base interactions energy: -298.532 where: short stacking energy: -116.366 Base-Backbone interact. energy: -1.650 local terms energy: -106.245987 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -606.432906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.432906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.752102 (E_RNA) where: Base-Base interactions energy: -440.523 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.001 local terms energy: -166.228699 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -51.366 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: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -589.877123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.877123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100982 (E_RNA) where: Base-Base interactions energy: -428.254 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.001 local terms energy: -161.845703 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -590.181143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.181143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.420061 (E_RNA) where: Base-Base interactions energy: -427.927 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.046 local terms energy: -162.447517 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -580.677179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.677179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.003939 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.003 local terms energy: -161.288530 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -571.393023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.393023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.433155 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.246 local terms energy: -145.949615 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -555.921127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.921127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.270720 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.295 local terms energy: -138.024788 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -538.688328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.688328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.508676 (E_RNA) where: Base-Base interactions energy: -401.907 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.001 local terms energy: -137.600549 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -46.881 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: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -507.998957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.998957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.944659 (E_RNA) where: Base-Base interactions energy: -384.832 where: short stacking energy: -141.704 Base-Backbone interact. energy: -0.261 local terms energy: -124.851306 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -413.554307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.554307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.345432 (E_RNA) where: Base-Base interactions energy: -315.404 where: short stacking energy: -115.727 Base-Backbone interact. energy: 0.744 local terms energy: -102.684813 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -398.309393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.309393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.365809 (E_RNA) where: Base-Base interactions energy: -302.674 where: short stacking energy: -107.371 Base-Backbone interact. energy: 2.120 local terms energy: -102.811837 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 5.056 (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: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -600.454838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.454838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.756101 (E_RNA) where: Base-Base interactions energy: -436.435 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.041 local terms energy: -164.279355 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -597.747034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.747034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.053335 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.000 local terms energy: -167.363071 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.850 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: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -582.626860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.626860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.004277 (E_RNA) where: Base-Base interactions energy: -417.669 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.003 local terms energy: -166.123025 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -577.207390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.207390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.528663 (E_RNA) where: Base-Base interactions energy: -423.362 where: short stacking energy: -163.175 Base-Backbone interact. energy: 0.649 local terms energy: -154.815940 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -570.392493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.392493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.706887 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.009 local terms energy: -153.235666 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -550.456851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.456851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.858627 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.003 local terms energy: -136.034871 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -541.097430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.097430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.674153 (E_RNA) where: Base-Base interactions energy: -406.863 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.022 local terms energy: -136.339319 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -509.472554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.472554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.147566 (E_RNA) where: Base-Base interactions energy: -383.792 where: short stacking energy: -138.732 Base-Backbone interact. energy: -0.467 local terms energy: -125.888586 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -414.235091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.235091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.044281 (E_RNA) where: Base-Base interactions energy: -307.698 where: short stacking energy: -99.419 Base-Backbone interact. energy: 0.550 local terms energy: -108.896495 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -24.893 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: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -410.378922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.378922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.973972 (E_RNA) where: Base-Base interactions energy: -303.735 where: short stacking energy: -122.548 Base-Backbone interact. energy: -0.127 local terms energy: -114.112750 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -607.984575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.984575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.278048 (E_RNA) where: Base-Base interactions energy: -434.958 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.123 local terms energy: -173.197725 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -595.382679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.382679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.625254 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.162 local terms energy: -159.895213 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -579.411913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.411913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.581874 (E_RNA) where: Base-Base interactions energy: -433.120 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.002 local terms energy: -146.460382 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -572.319803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.319803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.696076 (E_RNA) where: Base-Base interactions energy: -423.549 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.006 local terms energy: -149.141782 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -48.211 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: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -575.207326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.207326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.422944 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.004 local terms energy: -142.714001 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -563.878447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.878447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.396839 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.047 local terms energy: -145.849841 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -49.217 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: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -549.726112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.726112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.479848 (E_RNA) where: Base-Base interactions energy: -408.537 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.001 local terms energy: -141.941384 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -46.584 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: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -505.748167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.748167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.284180 (E_RNA) where: Base-Base interactions energy: -376.810 where: short stacking energy: -136.550 Base-Backbone interact. energy: 0.051 local terms energy: -133.525611 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -424.105878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.105878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.148684 (E_RNA) where: Base-Base interactions energy: -326.769 where: short stacking energy: -110.687 Base-Backbone interact. energy: 0.158 local terms energy: -106.537229 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 9.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -399.905819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.905819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.851428 (E_RNA) where: Base-Base interactions energy: -291.335 where: short stacking energy: -98.265 Base-Backbone interact. energy: -0.936 local terms energy: -116.579741 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 8.946 (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: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -602.993209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.993209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.086574 (E_RNA) where: Base-Base interactions energy: -439.156 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.041 local terms energy: -163.889362 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -51.404 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -594.265611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.265611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.556812 (E_RNA) where: Base-Base interactions energy: -432.818 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.006 local terms energy: -162.669914 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -579.920059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.920059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.222425 (E_RNA) where: Base-Base interactions energy: -421.755 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.001 local terms energy: -158.466212 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -573.911405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.911405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.222303 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.167 local terms energy: -148.579987 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -579.625570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.625570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.873546 (E_RNA) where: Base-Base interactions energy: -429.359 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.006 local terms energy: -150.508445 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -566.357840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.357840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.715330 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.002 local terms energy: -156.180423 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -549.924282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.924282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.113650 (E_RNA) where: Base-Base interactions energy: -412.922 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.038 local terms energy: -137.153875 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -519.585699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.585699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.286398 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.391 local terms energy: -119.279470 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -38.938 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: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -432.600410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.600410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.417756 (E_RNA) where: Base-Base interactions energy: -320.828 where: short stacking energy: -101.782 Base-Backbone interact. energy: -0.223 local terms energy: -120.366679 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 8.817 (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: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -385.476228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.476228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.670865 (E_RNA) where: Base-Base interactions energy: -279.359 where: short stacking energy: -99.142 Base-Backbone interact. energy: 2.983 local terms energy: -117.294486 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -602.134289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.134289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.305937 (E_RNA) where: Base-Base interactions energy: -439.104 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.173 local terms energy: -163.709754 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -593.081681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.081681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.626456 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.653 local terms energy: -158.947259 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.259 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: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -592.380611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.380611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.631616 (E_RNA) where: Base-Base interactions energy: -434.262 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.000 local terms energy: -158.369660 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -573.775773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.775773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.980807 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.294 local terms energy: -151.013483 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -573.073800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.073800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.579962 (E_RNA) where: Base-Base interactions energy: -420.542 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.016 local terms energy: -153.022636 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -565.782301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.782301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.378909 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.002 local terms energy: -143.718243 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -555.100127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.100127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.909148 (E_RNA) where: Base-Base interactions energy: -409.072 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.815 local terms energy: -146.022074 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -506.032551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.032551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.831500 (E_RNA) where: Base-Base interactions energy: -385.248 where: short stacking energy: -137.801 Base-Backbone interact. energy: 0.685 local terms energy: -124.268644 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -378.757103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.757103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.678869 (E_RNA) where: Base-Base interactions energy: -285.498 where: short stacking energy: -96.725 Base-Backbone interact. energy: 0.866 local terms energy: -101.046617 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -430.503052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.503052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.858295 (E_RNA) where: Base-Base interactions energy: -343.055 where: short stacking energy: -127.730 Base-Backbone interact. energy: -0.776 local terms energy: -92.027464 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -7.225 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 5.355 (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: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -596.438551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.438551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.650143 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.594 local terms energy: -161.690886 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -591.047957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.047957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264978 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.001 local terms energy: -155.557506 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -596.069709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.069709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.417721 (E_RNA) where: Base-Base interactions energy: -434.284 where: short stacking energy: -172.768 Base-Backbone interact. energy: -0.003 local terms energy: -162.130671 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -586.726507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.726507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.531588 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.122 local terms energy: -164.995532 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -561.903149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.903149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.343986 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.006 local terms energy: -140.304876 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -566.020488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.020488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.927240 (E_RNA) where: Base-Base interactions energy: -420.170 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.579 local terms energy: -146.177660 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.858 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: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -546.889267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.889267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.829025 (E_RNA) where: Base-Base interactions energy: -406.558 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.062 local terms energy: -142.208348 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -48.070 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: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -498.509335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.509335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.630408 (E_RNA) where: Base-Base interactions energy: -378.361 where: short stacking energy: -132.099 Base-Backbone interact. energy: -1.367 local terms energy: -119.901680 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 1.121 (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: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -388.609716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.609716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.923679 (E_RNA) where: Base-Base interactions energy: -277.213 where: short stacking energy: -96.525 Base-Backbone interact. energy: 1.735 local terms energy: -120.445382 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -411.064341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.064341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.209308 (E_RNA) where: Base-Base interactions energy: -309.190 where: short stacking energy: -110.222 Base-Backbone interact. energy: 2.489 local terms energy: -111.507346 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -24.665 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: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -601.025082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.025082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.302143 (E_RNA) where: Base-Base interactions energy: -436.594 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.043 local terms energy: -164.665799 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -586.844733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.844733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.091136 (E_RNA) where: Base-Base interactions energy: -425.564 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.012 local terms energy: -161.671929 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -583.952640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.952640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.020388 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.280 local terms energy: -162.913214 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -576.919434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.919434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.483281 (E_RNA) where: Base-Base interactions energy: -416.708 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.000 local terms energy: -160.775325 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -563.154368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.154368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.573713 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.294 local terms energy: -153.612857 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -563.411195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.411195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.722011 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.125 local terms energy: -150.364948 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -512.199108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.199108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.056393 (E_RNA) where: Base-Base interactions energy: -380.621 where: short stacking energy: -136.825 Base-Backbone interact. energy: 0.924 local terms energy: -133.359875 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -546.520372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.520372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.893351 (E_RNA) where: Base-Base interactions energy: -396.823 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.415 local terms energy: -149.715329 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -416.549233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.549233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.557184 (E_RNA) where: Base-Base interactions energy: -308.059 where: short stacking energy: -113.776 Base-Backbone interact. energy: 1.046 local terms energy: -116.544284 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -374.725555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.725555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.009408 (E_RNA) where: Base-Base interactions energy: -285.285 where: short stacking energy: -86.390 Base-Backbone interact. energy: 5.383 local terms energy: -102.106997 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -600.935826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.935826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.158263 (E_RNA) where: Base-Base interactions energy: -440.677 where: short stacking energy: -172.254 Base-Backbone interact. energy: -0.385 local terms energy: -160.096430 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -592.042196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.042196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.697931 (E_RNA) where: Base-Base interactions energy: -423.836 where: short stacking energy: -159.081 Base-Backbone interact. energy: 0.343 local terms energy: -169.205392 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -47.698 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: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -587.202058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.202058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.630647 (E_RNA) where: Base-Base interactions energy: -429.195 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.000 local terms energy: -160.480634 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -567.651626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.651626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.956943 (E_RNA) where: Base-Base interactions energy: -417.724 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.001 local terms energy: -150.231708 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -576.011099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.011099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.449896 (E_RNA) where: Base-Base interactions energy: -428.258 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.002 local terms energy: -148.190464 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -50.573 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: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -562.725616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.725616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.440283 (E_RNA) where: Base-Base interactions energy: -412.832 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.001 local terms energy: -150.607786 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -49.299 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: 487 Temperature: 1.200000 Total energy: -518.372505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.372505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.346583 (E_RNA) where: Base-Base interactions energy: -394.594 where: short stacking energy: -141.458 Base-Backbone interact. energy: 0.016 local terms energy: -125.769049 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -34.526 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: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -548.187533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.187533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.456490 (E_RNA) where: Base-Base interactions energy: -405.491 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.015 local terms energy: -143.029081 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -405.894019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.894019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.823009 (E_RNA) where: Base-Base interactions energy: -309.120 where: short stacking energy: -120.790 Base-Backbone interact. energy: 0.403 local terms energy: -105.106287 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -372.656709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.656709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.530564 (E_RNA) where: Base-Base interactions energy: -275.685 where: short stacking energy: -93.547 Base-Backbone interact. energy: 2.906 local terms energy: -105.751100 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -598.584908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.584908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.754910 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.002 local terms energy: -164.447417 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -594.813830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.813830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.948039 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.004 local terms energy: -161.964683 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -587.416024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.416024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685585 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.007 local terms energy: -159.784983 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -48.219 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: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -574.754374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.754374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.121111 (E_RNA) where: Base-Base interactions energy: -423.323 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.005 local terms energy: -151.793667 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -50.311 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: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -556.387940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.387940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.769938 (E_RNA) where: Base-Base interactions energy: -411.827 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.003 local terms energy: -144.939988 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -559.379630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.379630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.029296 (E_RNA) where: Base-Base interactions energy: -410.947 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.001 local terms energy: -151.438958 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -544.199912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.199912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.493893 (E_RNA) where: Base-Base interactions energy: -397.932 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.239 local terms energy: -146.323791 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -502.897435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.897435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.453282 (E_RNA) where: Base-Base interactions energy: -370.502 where: short stacking energy: -133.628 Base-Backbone interact. energy: 2.264 local terms energy: -136.215641 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -400.155992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.155992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.090598 (E_RNA) where: Base-Base interactions energy: -303.093 where: short stacking energy: -109.425 Base-Backbone interact. energy: -0.124 local terms energy: -102.873683 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -392.229899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.229899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.810199 (E_RNA) where: Base-Base interactions energy: -301.097 where: short stacking energy: -101.936 Base-Backbone interact. energy: 0.060 local terms energy: -98.772437 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -599.510877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.510877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.959729 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.007 local terms energy: -169.040657 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -48.851 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: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -592.179031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.179031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513193 (E_RNA) where: Base-Base interactions energy: -431.209 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.395 local terms energy: -160.909321 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -583.279838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.279838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.733583 (E_RNA) where: Base-Base interactions energy: -424.330 where: short stacking energy: -164.935 Base-Backbone interact. energy: 0.224 local terms energy: -159.628033 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -47.938 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: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -578.866989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.866989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.115125 (E_RNA) where: Base-Base interactions energy: -423.001 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.045 local terms energy: -156.069167 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -563.718299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.718299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.025457 (E_RNA) where: Base-Base interactions energy: -410.176 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.007 local terms energy: -153.842195 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -48.660 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: 489 Temperature: 1.150000 Total energy: -563.670897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.670897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.606704 (E_RNA) where: Base-Base interactions energy: -414.344 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.014 local terms energy: -150.283639 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -541.759656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.759656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.133546 (E_RNA) where: Base-Base interactions energy: -405.167 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.333 local terms energy: -136.634372 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -49.530 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: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -508.270214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.270214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.426233 (E_RNA) where: Base-Base interactions energy: -385.409 where: short stacking energy: -144.514 Base-Backbone interact. energy: 2.299 local terms energy: -130.316348 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -387.859974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.859974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.744445 (E_RNA) where: Base-Base interactions energy: -284.746 where: short stacking energy: -100.947 Base-Backbone interact. energy: -0.014 local terms energy: -107.984728 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -24.626 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: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -393.099240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.099240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.563571 (E_RNA) where: Base-Base interactions energy: -295.592 where: short stacking energy: -108.212 Base-Backbone interact. energy: 3.512 local terms energy: -109.483416 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 8.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -598.045081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.045081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.053086 (E_RNA) where: Base-Base interactions energy: -430.620 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.001 local terms energy: -168.197889 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -590.593221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.593221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.451871 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.002 local terms energy: -163.409490 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.930 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: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -585.038816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.038816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.294294 (E_RNA) where: Base-Base interactions energy: -419.945 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.002 local terms energy: -165.347808 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -50.764 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: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -584.690306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.690306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968292 (E_RNA) where: Base-Base interactions energy: -428.227 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.001 local terms energy: -156.740751 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -49.200 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: 490 Temperature: 1.100000 Total energy: -584.557674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.557674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.182607 (E_RNA) where: Base-Base interactions energy: -429.190 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.002 local terms energy: -156.537857 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -556.290648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.290648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.695846 (E_RNA) where: Base-Base interactions energy: -402.261 where: short stacking energy: -149.369 Base-Backbone interact. energy: -0.632 local terms energy: -153.802504 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -540.895740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.895740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.195303 (E_RNA) where: Base-Base interactions energy: -399.186 where: short stacking energy: -152.446 Base-Backbone interact. energy: 0.248 local terms energy: -143.151824 where: bonds (distance) C4'-P energy: -9.602 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -511.866232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.866232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.256753 (E_RNA) where: Base-Base interactions energy: -369.408 where: short stacking energy: -136.968 Base-Backbone interact. energy: -0.848 local terms energy: -146.000634 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -421.398993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.398993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.901182 (E_RNA) where: Base-Base interactions energy: -322.733 where: short stacking energy: -105.087 Base-Backbone interact. energy: 2.302 local terms energy: -108.470001 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 7.502 (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: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -382.207758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.207758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.207314 (E_RNA) where: Base-Base interactions energy: -285.597 where: short stacking energy: -94.129 Base-Backbone interact. energy: 1.300 local terms energy: -100.910161 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -605.548491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.548491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.961192 (E_RNA) where: Base-Base interactions energy: -429.302 where: short stacking energy: -171.362 Base-Backbone interact. energy: -0.002 local terms energy: -177.360135 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -597.178185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.178185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.453695 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -170.725 Base-Backbone interact. energy: -0.213 local terms energy: -159.110597 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -579.253249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.253249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.680777 (E_RNA) where: Base-Base interactions energy: -427.087 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.084 local terms energy: -152.509894 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -47.649 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: 491 Temperature: 1.050000 Total energy: -579.369601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.369601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.621363 (E_RNA) where: Base-Base interactions energy: -421.651 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.000 local terms energy: -157.969836 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -578.537444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.537444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.849283 (E_RNA) where: Base-Base interactions energy: -426.712 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.003 local terms energy: -152.201203 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -551.611433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.611433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.080026 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.010 local terms energy: -139.271398 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -562.304155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.304155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.534658 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.000 local terms energy: -140.473282 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -504.342686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.342686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.239021 (E_RNA) where: Base-Base interactions energy: -381.255 where: short stacking energy: -138.988 Base-Backbone interact. energy: -0.438 local terms energy: -126.546258 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -37.889 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: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -422.665310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.665310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.054301 (E_RNA) where: Base-Base interactions energy: -317.533 where: short stacking energy: -110.103 Base-Backbone interact. energy: 1.141 local terms energy: -107.662006 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -381.593751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.593751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.220683 (E_RNA) where: Base-Base interactions energy: -295.979 where: short stacking energy: -105.831 Base-Backbone interact. energy: 1.596 local terms energy: -95.837886 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -602.337235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.337235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.567883 (E_RNA) where: Base-Base interactions energy: -434.822 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.001 local terms energy: -167.745703 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -591.465186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.465186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.845937 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.005 local terms energy: -162.407311 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.910 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: 492 Temperature: 1.000000 Total energy: -585.833818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.833818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.642571 (E_RNA) where: Base-Base interactions energy: -418.935 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.001 local terms energy: -167.706119 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -49.739 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: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -578.066985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.066985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.452621 (E_RNA) where: Base-Base interactions energy: -424.238 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.002 local terms energy: -154.212844 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.160 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: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -575.654994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.654994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.970566 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.016 local terms energy: -147.003786 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -566.471456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.471456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.203089 (E_RNA) where: Base-Base interactions energy: -421.241 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.002 local terms energy: -145.975306 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -511.457726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.457726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577365 (E_RNA) where: Base-Base interactions energy: -374.005 where: short stacking energy: -134.610 Base-Backbone interact. energy: -0.622 local terms energy: -137.951097 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -42.111 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: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -541.828748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.828748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.535168 (E_RNA) where: Base-Base interactions energy: -397.346 where: short stacking energy: -151.907 Base-Backbone interact. energy: -0.005 local terms energy: -145.184180 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -413.539594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.539594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.204723 (E_RNA) where: Base-Base interactions energy: -312.829 where: short stacking energy: -114.397 Base-Backbone interact. energy: -0.590 local terms energy: -105.785798 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -25.176 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: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -397.775238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.775238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.865290 (E_RNA) where: Base-Base interactions energy: -288.342 where: short stacking energy: -106.005 Base-Backbone interact. energy: -0.057 local terms energy: -113.465762 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -599.884908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.884908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.015050 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.024 local terms energy: -167.090686 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -589.801649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.990070 (E_RNA) where: Base-Base interactions energy: -436.616 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.002 local terms energy: -154.434505 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -596.795511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.795511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929756 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.001 local terms energy: -166.524036 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.973 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: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -578.540943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.540943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.723604 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.001 local terms energy: -146.857800 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -576.035846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.035846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.468480 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.123 local terms energy: -153.727689 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.556 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: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -567.500916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.500916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.813254 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.005 local terms energy: -145.888992 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -532.712325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.712325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.456116 (E_RNA) where: Base-Base interactions energy: -393.214 where: short stacking energy: -148.640 Base-Backbone interact. energy: 0.845 local terms energy: -141.086425 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -39.779 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: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -553.786567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.786567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.027871 (E_RNA) where: Base-Base interactions energy: -402.749 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.004 local terms energy: -152.275433 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -422.000061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.000061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.738655 (E_RNA) where: Base-Base interactions energy: -341.554 where: short stacking energy: -113.472 Base-Backbone interact. energy: 3.344 local terms energy: -87.529132 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -398.305608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.305608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.387063 (E_RNA) where: Base-Base interactions energy: -303.377 where: short stacking energy: -109.598 Base-Backbone interact. energy: 0.786 local terms energy: -99.795815 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 4.081 (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: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -595.046290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.046290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.207132 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.000 local terms energy: -169.985730 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -593.917685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.917685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.084274 (E_RNA) where: Base-Base interactions energy: -435.917 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.000 local terms energy: -158.166781 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.365 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: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -579.203948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.203948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.279605 (E_RNA) where: Base-Base interactions energy: -420.985 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.001 local terms energy: -158.293958 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.819 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: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -585.021961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.021961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.608258 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.001 local terms energy: -152.548150 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -48.157 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: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -579.185764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.185764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.714254 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.004 local terms energy: -155.434989 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -566.347357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.347357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.758486 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.014 local terms energy: -142.756333 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -553.170581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.170581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.478903 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.127 local terms energy: -139.938146 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -504.399281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.399281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.280307 (E_RNA) where: Base-Base interactions energy: -389.789 where: short stacking energy: -142.384 Base-Backbone interact. energy: -0.227 local terms energy: -123.264728 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 8.881 (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: 494 Temperature: 1.300000 Total energy: -407.082028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.082028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.486956 (E_RNA) where: Base-Base interactions energy: -312.195 where: short stacking energy: -115.258 Base-Backbone interact. energy: 1.661 local terms energy: -101.952995 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -409.982139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.982139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.700195 (E_RNA) where: Base-Base interactions energy: -306.175 where: short stacking energy: -110.754 Base-Backbone interact. energy: 3.142 local terms energy: -118.667471 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 11.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -602.795538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.795538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.029602 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.003 local terms energy: -165.179853 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -51.674 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: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -592.929913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.929913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.182518 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.001 local terms energy: -155.710445 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -586.960865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.960865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.118926 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.577 local terms energy: -155.707740 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -46.932 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: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -579.262182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.262182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.883248 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.000 local terms energy: -165.241270 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -51.727 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: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -571.378106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.378106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.541375 (E_RNA) where: Base-Base interactions energy: -412.468 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.012 local terms energy: -160.229305 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -560.104912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.104912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.732199 (E_RNA) where: Base-Base interactions energy: -413.826 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.018 local terms energy: -146.887529 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -47.944 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: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -564.325091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.325091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.793301 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.006 local terms energy: -155.193995 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -497.974667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.974667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.647916 (E_RNA) where: Base-Base interactions energy: -373.772 where: short stacking energy: -137.863 Base-Backbone interact. energy: -1.627 local terms energy: -123.248617 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -420.009612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.009612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.468913 (E_RNA) where: Base-Base interactions energy: -321.439 where: short stacking energy: -114.860 Base-Backbone interact. energy: 1.845 local terms energy: -104.874045 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -398.866648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.866648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.831716 (E_RNA) where: Base-Base interactions energy: -287.307 where: short stacking energy: -103.818 Base-Backbone interact. energy: -1.302 local terms energy: -118.223090 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -602.203735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.203735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.410563 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.001 local terms energy: -165.253228 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -51.211 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: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -595.146275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.146275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.233866 (E_RNA) where: Base-Base interactions energy: -438.778 where: short stacking energy: -174.401 Base-Backbone interact. energy: -0.001 local terms energy: -157.468662 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -586.275211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.275211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.485704 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.008 local terms energy: -154.390948 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -50.105 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: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -583.412170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.412170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.530223 (E_RNA) where: Base-Base interactions energy: -424.556 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.157 local terms energy: -158.816986 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -575.851162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.851162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.370043 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.579 local terms energy: -152.624067 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -579.139287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.139287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.573701 (E_RNA) where: Base-Base interactions energy: -430.064 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.003 local terms energy: -149.506591 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -556.563981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.563981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.271633 (E_RNA) where: Base-Base interactions energy: -411.116 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.001 local terms energy: -146.155048 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -48.849 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: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -487.395625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.395625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.919541 (E_RNA) where: Base-Base interactions energy: -361.261 where: short stacking energy: -133.110 Base-Backbone interact. energy: -0.874 local terms energy: -132.783835 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 7.524 (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: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -362.435122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.435122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.606696 (E_RNA) where: Base-Base interactions energy: -279.122 where: short stacking energy: -97.828 Base-Backbone interact. energy: -0.484 local terms energy: -91.001065 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -418.748750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.748750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.558960 (E_RNA) where: Base-Base interactions energy: -305.017 where: short stacking energy: -112.242 Base-Backbone interact. energy: 0.917 local terms energy: -122.458880 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -620.154307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.154307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.252590 (E_RNA) where: Base-Base interactions energy: -448.006 where: short stacking energy: -174.943 Base-Backbone interact. energy: -0.157 local terms energy: -172.385706 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -588.877828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.877828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.075040 (E_RNA) where: Base-Base interactions energy: -435.552 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.257 local terms energy: -153.937282 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -580.893423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.893423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.182059 (E_RNA) where: Base-Base interactions energy: -427.282 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.043 local terms energy: -153.856950 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -576.862328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.862328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.586085 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.001 local terms energy: -148.836789 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -50.098 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: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -563.895715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.895715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.095125 (E_RNA) where: Base-Base interactions energy: -410.072 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.043 local terms energy: -153.979583 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -563.115965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.115965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.465397 (E_RNA) where: Base-Base interactions energy: -415.241 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.020 local terms energy: -148.204931 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -47.420 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: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -565.905792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.905792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.413254 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.001 local terms energy: -154.221057 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -513.552948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.552948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.707092 (E_RNA) where: Base-Base interactions energy: -378.240 where: short stacking energy: -139.175 Base-Backbone interact. energy: -0.844 local terms energy: -137.623197 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -385.819160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.819160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.410062 (E_RNA) where: Base-Base interactions energy: -303.522 where: short stacking energy: -106.649 Base-Backbone interact. energy: 3.942 local terms energy: -92.830541 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 6.591 (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: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -396.823645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.823645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.495261 (E_RNA) where: Base-Base interactions energy: -297.795 where: short stacking energy: -113.865 Base-Backbone interact. energy: 0.282 local terms energy: -107.982213 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -608.305132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.305132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.400568 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -171.040 Base-Backbone interact. energy: -0.122 local terms energy: -173.228239 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -586.869180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.869180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.193995 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.005 local terms energy: -159.177236 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.138 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: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -588.628186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.628186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.430008 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.002 local terms energy: -163.189453 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -587.572984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.572984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.744878 (E_RNA) where: Base-Base interactions energy: -426.912 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.001 local terms energy: -160.831927 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -573.604390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.604390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.614680 (E_RNA) where: Base-Base interactions energy: -427.603 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.002 local terms energy: -146.009932 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -557.515167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.515167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.204255 (E_RNA) where: Base-Base interactions energy: -418.305 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.044 local terms energy: -140.855062 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -48.646 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: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -548.997031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.997031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.098475 (E_RNA) where: Base-Base interactions energy: -408.003 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.000 local terms energy: -141.095379 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -507.674523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.674523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.933158 (E_RNA) where: Base-Base interactions energy: -384.555 where: short stacking energy: -141.605 Base-Backbone interact. energy: -1.183 local terms energy: -124.194558 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -404.878763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.878763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.144141 (E_RNA) where: Base-Base interactions energy: -294.291 where: short stacking energy: -107.580 Base-Backbone interact. energy: 0.244 local terms energy: -117.097574 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -366.570748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.570748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.445437 (E_RNA) where: Base-Base interactions energy: -278.712 where: short stacking energy: -90.262 Base-Backbone interact. energy: 1.706 local terms energy: -96.439685 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -23.404 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: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -613.342572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.342572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.880718 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -172.078 Base-Backbone interact. energy: -0.365 local terms energy: -174.860309 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -589.202831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.202831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.628636 (E_RNA) where: Base-Base interactions energy: -421.032 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.015 local terms energy: -168.582198 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -584.162098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.162098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.502384 (E_RNA) where: Base-Base interactions energy: -429.733 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.244 local terms energy: -155.129299 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -579.227009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.227009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.548450 (E_RNA) where: Base-Base interactions energy: -422.847 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.008 local terms energy: -156.693299 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -47.341 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: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -566.265415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.265415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.564046 (E_RNA) where: Base-Base interactions energy: -406.889 where: short stacking energy: -151.833 Base-Backbone interact. energy: -0.001 local terms energy: -159.673918 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -47.116 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: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -562.110584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.110584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.495169 (E_RNA) where: Base-Base interactions energy: -416.040 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.000 local terms energy: -147.357098 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -552.639511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.639511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.242749 (E_RNA) where: Base-Base interactions energy: -413.416 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.306 local terms energy: -139.520354 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -497.295873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.295873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.009810 (E_RNA) where: Base-Base interactions energy: -373.297 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.897 local terms energy: -130.815795 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 7.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -409.536210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.536210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.839748 (E_RNA) where: Base-Base interactions energy: -301.413 where: short stacking energy: -106.815 Base-Backbone interact. energy: 0.379 local terms energy: -113.805380 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -372.159824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.159824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.474397 (E_RNA) where: Base-Base interactions energy: -278.558 where: short stacking energy: -99.838 Base-Backbone interact. energy: -1.052 local terms energy: -101.864961 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 9.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -600.231233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.231233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.524859 (E_RNA) where: Base-Base interactions energy: -435.754 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.001 local terms energy: -164.769971 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -50.039 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: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -603.672574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.672574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.079317 (E_RNA) where: Base-Base interactions energy: -438.576 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.002 local terms energy: -165.501915 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -52.269 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: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -582.232519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.232519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.968611 (E_RNA) where: Base-Base interactions energy: -425.885 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.240 local terms energy: -156.843558 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -46.485 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: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -577.872917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.872917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.457134 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.003 local terms energy: -162.518701 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -573.222832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.222832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.822256 (E_RNA) where: Base-Base interactions energy: -416.116 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.001 local terms energy: -157.704819 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -572.649183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.649183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.820414 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.011 local terms energy: -151.681322 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -544.505894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.505894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.499401 (E_RNA) where: Base-Base interactions energy: -401.404 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.378 local terms energy: -143.718038 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -50.719 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: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -507.342952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.342952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.855872 (E_RNA) where: Base-Base interactions energy: -379.550 where: short stacking energy: -135.552 Base-Backbone interact. energy: -0.736 local terms energy: -132.569766 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 5.513 (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: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -405.607694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.607694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.448119 (E_RNA) where: Base-Base interactions energy: -303.137 where: short stacking energy: -110.631 Base-Backbone interact. energy: -1.016 local terms energy: -106.294537 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -386.068197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.068197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.054816 (E_RNA) where: Base-Base interactions energy: -279.354 where: short stacking energy: -97.060 Base-Backbone interact. energy: -0.266 local terms energy: -113.434765 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 6.987 (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: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -595.459903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.784385 (E_RNA) where: Base-Base interactions energy: -437.342 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.005 local terms energy: -158.437249 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -51.024 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: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -600.155954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.155954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.551148 (E_RNA) where: Base-Base interactions energy: -437.625 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.001 local terms energy: -162.925263 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.579 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: 501 Temperature: 1.000000 Total energy: -575.767166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.767166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.872093 (E_RNA) where: Base-Base interactions energy: -420.867 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.003 local terms energy: -157.710294 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -574.311328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.311328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.095366 (E_RNA) where: Base-Base interactions energy: -418.131 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.002 local terms energy: -157.160249 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -564.692991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.692991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.069591 (E_RNA) where: Base-Base interactions energy: -417.530 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.179 local terms energy: -151.967347 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -568.921862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.921862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.995057 (E_RNA) where: Base-Base interactions energy: -426.628 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.001 local terms energy: -142.365782 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -556.095045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.095045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.815419 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.014 local terms energy: -148.905836 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -49.522 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: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -503.796166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.796166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.464969 (E_RNA) where: Base-Base interactions energy: -376.198 where: short stacking energy: -141.446 Base-Backbone interact. energy: 5.070 local terms energy: -133.336726 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -415.201160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.201160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.532002 (E_RNA) where: Base-Base interactions energy: -316.375 where: short stacking energy: -113.706 Base-Backbone interact. energy: -2.716 local terms energy: -104.441134 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -26.332 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: 501 Temperature: 1.350000 Total energy: -372.745488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.745488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.873371 (E_RNA) where: Base-Base interactions energy: -285.584 where: short stacking energy: -92.041 Base-Backbone interact. energy: 1.406 local terms energy: -96.694687 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 8.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14350028 moves confirmed later: 14552458 all moves confirmed: 28902486 percent of confirmed moves: 3.612811 current total energy: -559.233515 recalc. total energy: -559.233515 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14909933 moves confirmed later: 15125371 all moves confirmed: 30035304 percent of confirmed moves: 3.754413 current total energy: -556.765891 recalc. total energy: -556.765891 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14324170 moves confirmed later: 14521273 all moves confirmed: 28845443 percent of confirmed moves: 3.605680 current total energy: -522.502872 recalc. total energy: -522.502872 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14656218 moves confirmed later: 14865009 all moves confirmed: 29521227 percent of confirmed moves: 3.690153 current total energy: -526.270214 recalc. total energy: -526.270214 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14604219 moves confirmed later: 14813899 all moves confirmed: 29418118 percent of confirmed moves: 3.677265 current total energy: -522.081933 recalc. total energy: -522.081933 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14242184 moves confirmed later: 14439807 all moves confirmed: 28681991 percent of confirmed moves: 3.585249 current total energy: -506.480912 recalc. total energy: -506.480912 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14503450 moves confirmed later: 14701434 all moves confirmed: 29204884 percent of confirmed moves: 3.650610 current total energy: -527.532184 recalc. total energy: -527.532184 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 18111705 moves confirmed later: 18395109 all moves confirmed: 36506814 percent of confirmed moves: 4.563352 current total energy: -447.404168 recalc. total energy: -447.404168 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 17406308 moves confirmed later: 17677165 all moves confirmed: 35083473 percent of confirmed moves: 4.385434 current total energy: -314.996134 recalc. total energy: -314.996134 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 18113459 moves confirmed later: 18389904 all moves confirmed: 36503363 percent of confirmed moves: 4.562920 current total energy: -371.193991 recalc. total energy: -371.193991 out arg RESULTS//1/VH_3-2c0441bc_01 Time of doing 8000000 iterations: 6626.715 seconds